REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1tkh_1_A DATA FIRST_RESID 1 DATA SEQUENCE APDIPLANVK AHLTQLSTIA ANNGGNRAHG RPGYKASVDY VKAKLDAAGY DATA SEQUENCE TTTLQQFTSG GATGYNLIAN WPGGDPNKVL MAGAHLDSVS SGAGINDNGS DATA SEQUENCE GSAAVLETAL AVSRAGYQPD KHLRFAWWGA EELGLIGSKF YVNNLPSADR DATA SEQUENCE SKLAGYLNFD MIGSPNPGYF VYDDDPVIEK TFKNYFAGLN VPTEIETEXX DATA SEQUENCE XRSDHAPFKN VGVPVGGLFT GAGYTKSAAQ AQKWGGTAGQ AFDRcYHSSc DATA SEQUENCE DSLSNINDTA LDRNSDAAAH AIWTLSS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.043 177.584 -0.902 0.000 1.274 1 A CA 0.000 51.196 52.037 -1.401 0.000 0.836 1 A CB 0.000 18.410 19.000 -0.983 0.000 0.831 2 P HA 0.374 nan 4.420 nan 0.000 0.276 2 P C -1.132 175.929 177.300 -0.399 0.000 1.252 2 P CA -0.065 62.711 63.100 -0.539 0.000 0.802 2 P CB 0.608 32.030 31.700 -0.463 0.000 1.035 3 D N 1.534 121.791 120.400 -0.239 0.000 2.336 3 D HA 0.083 4.722 4.640 -0.000 0.000 0.249 3 D C -0.012 176.199 176.300 -0.147 0.000 1.213 3 D CA -0.329 53.574 54.000 -0.162 0.000 0.870 3 D CB -0.072 40.668 40.800 -0.100 0.000 1.076 3 D HN 0.057 nan 8.370 nan 0.000 0.483 4 I N 5.890 126.371 120.570 -0.149 0.000 2.587 4 I HA 0.077 4.247 4.170 -0.000 0.000 0.284 4 I C -1.943 174.128 176.117 -0.076 0.000 1.134 4 I CA -2.039 59.194 61.300 -0.112 0.000 1.410 4 I CB 0.173 38.106 38.000 -0.113 0.000 1.392 4 I HN 0.214 nan 8.210 nan 0.000 0.545 5 P HA 0.039 nan 4.420 nan 0.000 0.270 5 P C 0.828 178.100 177.300 -0.046 0.000 1.242 5 P CA -0.313 62.756 63.100 -0.051 0.000 0.768 5 P CB 0.730 32.400 31.700 -0.050 0.000 0.820 6 L N 5.324 126.525 121.223 -0.037 0.000 2.043 6 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 6 L C 2.057 178.903 176.870 -0.039 0.000 1.075 6 L CA 2.401 57.224 54.840 -0.029 0.000 0.752 6 L CB -1.319 40.730 42.059 -0.017 0.000 0.891 6 L HN 0.369 nan 8.230 nan 0.000 0.432 7 A N -0.573 122.219 122.820 -0.046 0.000 1.972 7 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 7 A C 2.019 179.545 177.584 -0.096 0.000 1.169 7 A CA 1.808 53.811 52.037 -0.058 0.000 0.635 7 A CB -0.759 18.210 19.000 -0.051 0.000 0.810 7 A HN 0.618 nan 8.150 nan 0.000 0.446 8 N N 0.063 118.698 118.700 -0.109 0.000 2.216 8 N HA -0.081 4.659 4.740 -0.000 0.000 0.183 8 N C 1.592 176.929 175.510 -0.288 0.000 1.017 8 N CA 1.458 54.389 53.050 -0.200 0.000 0.861 8 N CB -0.579 37.831 38.487 -0.129 0.000 0.986 8 N HN 0.261 nan 8.380 nan 0.000 0.428 9 V N 1.688 121.544 119.914 -0.096 0.000 2.295 9 V HA -0.179 3.941 4.120 -0.000 0.000 0.246 9 V C 2.204 178.288 176.094 -0.017 0.000 1.049 9 V CA 1.388 63.697 62.300 0.016 0.000 1.024 9 V CB -0.349 31.494 31.823 0.033 0.000 0.648 9 V HN 0.256 nan 8.190 nan 0.000 0.447 10 K N 0.444 120.815 120.400 -0.048 0.000 2.147 10 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 10 K C 2.278 178.836 176.600 -0.070 0.000 1.049 10 K CA 1.531 57.794 56.287 -0.039 0.000 0.936 10 K CB -0.624 31.854 32.500 -0.036 0.000 0.722 10 K HN 0.499 nan 8.250 nan 0.000 0.446 11 A N 1.478 124.213 122.820 -0.141 0.000 1.930 11 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 11 A C 1.869 179.369 177.584 -0.140 0.000 1.175 11 A CA 1.195 53.138 52.037 -0.157 0.000 0.627 11 A CB -0.613 18.266 19.000 -0.201 0.000 0.815 11 A HN 0.281 nan 8.150 nan 0.000 0.443 12 H N 0.171 119.249 119.070 0.015 0.000 2.387 12 H HA -0.063 4.492 4.556 -0.000 0.000 0.299 12 H C 2.057 177.329 175.328 -0.093 0.000 1.090 12 H CA 1.557 57.612 56.048 0.011 0.000 1.332 12 H CB -0.564 29.260 29.762 0.104 0.000 1.386 12 H HN 0.436 nan 8.280 nan 0.000 0.516 13 L N 0.142 121.397 121.223 0.054 0.000 2.046 13 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 13 L C 2.552 179.394 176.870 -0.046 0.000 1.077 13 L CA 1.526 56.371 54.840 0.008 0.000 0.747 13 L CB -0.744 41.327 42.059 0.020 0.000 0.896 13 L HN 0.217 nan 8.230 nan 0.000 0.432 14 T N -1.088 113.430 114.554 -0.061 0.000 2.720 14 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 14 T C 1.953 176.577 174.700 -0.127 0.000 1.037 14 T CA 1.093 63.147 62.100 -0.076 0.000 1.144 14 T CB -0.122 68.706 68.868 -0.066 0.000 0.864 14 T HN 0.298 nan 8.240 nan 0.000 0.444 15 Q N 0.722 120.395 119.800 -0.211 0.000 2.084 15 Q HA 0.054 4.394 4.340 -0.000 0.000 0.202 15 Q C 2.511 178.300 176.000 -0.350 0.000 0.978 15 Q CA 1.051 56.628 55.803 -0.376 0.000 0.844 15 Q CB -0.637 27.613 28.738 -0.814 0.000 0.898 15 Q HN 0.506 nan 8.270 nan 0.000 0.426 16 L N 0.200 121.253 121.223 -0.283 0.000 2.093 16 L HA -0.150 4.189 4.340 -0.000 0.000 0.208 16 L C 2.637 179.453 176.870 -0.091 0.000 1.085 16 L CA 1.168 55.909 54.840 -0.166 0.000 0.755 16 L CB -0.598 41.414 42.059 -0.079 0.000 0.904 16 L HN 0.183 nan 8.230 nan 0.000 0.435 17 S N -0.292 115.365 115.700 -0.073 0.000 2.370 17 S HA -0.224 4.246 4.470 -0.000 0.000 0.226 17 S C 2.170 176.742 174.600 -0.046 0.000 1.033 17 S CA 2.192 60.368 58.200 -0.040 0.000 1.011 17 S CB -0.338 62.843 63.200 -0.031 0.000 0.852 17 S HN 0.646 nan 8.310 nan 0.000 0.457 18 T N -0.099 114.412 114.554 -0.072 0.000 2.857 18 T HA 0.065 4.415 4.350 -0.000 0.000 0.266 18 T C 1.844 176.508 174.700 -0.061 0.000 1.048 18 T CA 1.188 63.250 62.100 -0.063 0.000 1.139 18 T CB -0.684 68.142 68.868 -0.071 0.000 0.874 18 T HN 0.451 nan 8.240 nan 0.000 0.455 19 I N 1.939 122.459 120.570 -0.085 0.000 2.208 19 I HA -0.141 4.029 4.170 -0.000 0.000 0.245 19 I C 3.210 179.307 176.117 -0.032 0.000 1.097 19 I CA 1.298 62.558 61.300 -0.066 0.000 1.363 19 I CB -0.604 37.340 38.000 -0.094 0.000 1.051 19 I HN 0.388 nan 8.210 nan 0.000 0.413 20 A N 0.647 123.455 122.820 -0.021 0.000 1.877 20 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 20 A C 2.538 180.122 177.584 0.000 0.000 1.186 20 A CA 1.918 53.957 52.037 0.003 0.000 0.620 20 A CB -0.925 18.084 19.000 0.014 0.000 0.822 20 A HN 0.437 nan 8.150 nan 0.000 0.443 21 A N 0.176 122.991 122.820 -0.008 0.000 1.972 21 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 21 A C 1.791 179.370 177.584 -0.007 0.000 1.169 21 A CA 1.647 53.680 52.037 -0.006 0.000 0.635 21 A CB -0.856 18.137 19.000 -0.011 0.000 0.810 21 A HN 0.745 nan 8.150 nan 0.000 0.446 22 N N -0.167 118.525 118.700 -0.013 0.000 2.494 22 N HA -0.020 4.720 4.740 -0.000 0.000 0.182 22 N C -0.247 175.258 175.510 -0.008 0.000 1.076 22 N CA 0.353 53.395 53.050 -0.013 0.000 0.908 22 N CB 0.075 38.550 38.487 -0.021 0.000 0.967 22 N HN 0.378 nan 8.380 nan 0.000 0.449 23 N N -0.133 118.565 118.700 -0.003 0.000 2.642 23 N HA 0.120 4.860 4.740 -0.000 0.000 0.308 23 N C 0.119 175.635 175.510 0.011 0.000 1.914 23 N CA 0.097 53.149 53.050 0.004 0.000 0.893 23 N CB 1.426 39.917 38.487 0.006 0.000 1.322 23 N HN 0.185 nan 8.380 nan 0.000 0.490 24 G N 0.227 109.032 108.800 0.008 0.000 2.159 24 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.256 24 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.256 24 G C 0.841 175.749 174.900 0.014 0.000 0.977 24 G CA 0.358 45.465 45.100 0.011 0.000 0.652 24 G HN 0.878 nan 8.290 nan 0.000 0.531 25 G N -1.284 107.525 108.800 0.015 0.000 2.159 25 G HA2 0.076 4.035 3.960 -0.000 0.000 0.227 25 G HA3 0.076 4.035 3.960 -0.000 0.000 0.227 25 G C 0.002 174.918 174.900 0.026 0.000 0.986 25 G CA 0.967 46.078 45.100 0.018 0.000 0.651 25 G HN 2.378 nan 8.290 nan 0.000 0.523 26 N N -2.128 116.592 118.700 0.034 0.000 2.853 26 N HA 0.716 5.456 4.740 -0.000 0.000 0.258 26 N C -0.174 175.379 175.510 0.072 0.000 1.444 26 N CA -1.295 51.786 53.050 0.051 0.000 0.837 26 N CB 0.594 39.110 38.487 0.047 0.000 1.489 26 N HN 0.064 nan 8.380 nan 0.000 0.529 27 R N -0.477 120.089 120.500 0.109 0.000 2.834 27 R HA 0.593 4.933 4.340 -0.000 0.000 0.362 27 R C -0.816 175.630 176.300 0.243 0.000 1.147 27 R CA -0.571 55.634 56.100 0.175 0.000 1.125 27 R CB 0.919 31.324 30.300 0.175 0.000 1.361 27 R HN 0.634 nan 8.270 nan 0.000 0.598 28 A N 0.444 123.363 122.820 0.165 0.000 2.279 28 A HA 0.231 4.551 4.320 -0.000 0.000 0.303 28 A C -0.396 177.263 177.584 0.124 0.000 1.108 28 A CA -0.502 51.613 52.037 0.130 0.000 0.830 28 A CB 0.255 19.302 19.000 0.077 0.000 1.106 28 A HN 0.563 nan 8.150 nan 0.000 0.493 29 H N 0.019 119.062 119.070 -0.044 0.000 3.064 29 H HA 0.294 4.850 4.556 -0.000 0.000 0.329 29 H C 1.433 176.761 175.328 0.002 0.000 1.020 29 H CA 1.805 57.799 56.048 -0.091 0.000 1.402 29 H CB 0.281 29.985 29.762 -0.096 0.000 1.379 29 H HN 1.582 nan 8.280 nan 0.000 0.594 30 G N 4.033 112.437 108.800 -0.660 0.000 2.184 30 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.264 30 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.264 30 G C 0.181 174.998 174.900 -0.138 0.000 0.975 30 G CA 0.384 45.209 45.100 -0.459 0.000 0.642 30 G HN 0.776 nan 8.290 nan 0.000 0.536 31 R N -0.203 120.276 120.500 -0.034 0.000 2.778 31 R HA 0.460 4.800 4.340 -0.000 0.000 0.277 31 R C -1.673 174.665 176.300 0.063 0.000 0.977 31 R CA -1.648 54.465 56.100 0.021 0.000 0.950 31 R CB 1.831 32.152 30.300 0.035 0.000 1.165 31 R HN -0.027 nan 8.270 nan 0.000 0.474 32 P HA -0.113 nan 4.420 nan 0.000 0.222 32 P C 1.149 178.469 177.300 0.032 0.000 1.147 32 P CA 1.139 64.256 63.100 0.030 0.000 0.790 32 P CB 0.117 31.823 31.700 0.009 0.000 0.780 33 G N -1.063 107.769 108.800 0.052 0.000 2.443 33 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.219 33 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.219 33 G C 1.546 176.490 174.900 0.073 0.000 1.131 33 G CA 0.308 45.436 45.100 0.047 0.000 0.775 33 G HN 0.208 nan 8.290 nan 0.000 0.547 34 Y N 1.546 121.867 120.300 0.035 0.000 2.130 34 Y HA -0.029 4.521 4.550 -0.000 0.000 0.287 34 Y C 2.723 178.642 175.900 0.031 0.000 1.124 34 Y CA 2.012 60.153 58.100 0.068 0.000 1.118 34 Y CB -0.238 38.293 38.460 0.118 0.000 0.994 34 Y HN 0.133 nan 8.280 nan 0.000 0.497 35 K N 0.897 121.216 120.400 -0.134 0.000 2.103 35 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 35 K C 2.091 178.511 176.600 -0.301 0.000 1.048 35 K CA 1.579 57.673 56.287 -0.321 0.000 0.930 35 K CB -0.866 31.518 32.500 -0.194 0.000 0.716 35 K HN 0.392 nan 8.250 nan 0.000 0.444 36 A N -0.255 122.460 122.820 -0.176 0.000 1.972 36 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 36 A C 2.220 179.720 177.584 -0.140 0.000 1.169 36 A CA 1.995 53.953 52.037 -0.132 0.000 0.635 36 A CB -0.670 18.285 19.000 -0.075 0.000 0.810 36 A HN 0.365 nan 8.150 nan 0.000 0.446 37 S N -0.357 115.230 115.700 -0.187 0.000 2.356 37 S HA -0.132 4.338 4.470 -0.000 0.000 0.223 37 S C 1.908 176.371 174.600 -0.229 0.000 1.032 37 S CA 1.391 59.492 58.200 -0.166 0.000 1.005 37 S CB -0.535 62.580 63.200 -0.142 0.000 0.867 37 S HN 0.350 nan 8.310 nan 0.000 0.449 38 V N 2.725 122.389 119.914 -0.417 0.000 2.282 38 V HA -0.228 3.892 4.120 -0.000 0.000 0.249 38 V C 2.069 177.982 176.094 -0.302 0.000 1.057 38 V CA 1.994 64.057 62.300 -0.394 0.000 1.032 38 V CB -0.772 30.756 31.823 -0.491 0.000 0.645 38 V HN 0.390 nan 8.190 nan 0.000 0.447 39 D N -1.364 118.884 120.400 -0.254 0.000 2.144 39 D HA -0.186 4.454 4.640 -0.000 0.000 0.199 39 D C 1.880 178.084 176.300 -0.160 0.000 0.984 39 D CA 1.475 55.359 54.000 -0.193 0.000 0.834 39 D CB -0.317 40.392 40.800 -0.150 0.000 0.955 39 D HN 0.611 nan 8.370 nan 0.000 0.465 40 Y N 1.748 121.914 120.300 -0.224 0.000 2.114 40 Y HA -0.245 4.305 4.550 -0.000 0.000 0.284 40 Y C 2.221 177.957 175.900 -0.273 0.000 1.143 40 Y CA 1.337 59.316 58.100 -0.202 0.000 1.135 40 Y CB -0.487 37.872 38.460 -0.169 0.000 0.980 40 Y HN -0.200 nan 8.280 nan 0.000 0.499 41 V N 1.200 120.851 119.914 -0.437 0.000 2.295 41 V HA -0.325 3.795 4.120 -0.000 0.000 0.246 41 V C 2.455 178.145 176.094 -0.673 0.000 1.049 41 V CA 2.391 64.261 62.300 -0.717 0.000 1.024 41 V CB -0.812 30.496 31.823 -0.859 0.000 0.648 41 V HN 0.387 nan 8.190 nan 0.000 0.447 42 K N 0.270 120.378 120.400 -0.486 0.000 2.057 42 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 42 K C 2.201 178.629 176.600 -0.286 0.000 1.049 42 K CA 1.570 57.650 56.287 -0.346 0.000 0.931 42 K CB -0.339 32.021 32.500 -0.233 0.000 0.714 42 K HN 0.429 nan 8.250 nan 0.000 0.440 43 A N 1.603 124.244 122.820 -0.298 0.000 1.902 43 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 43 A C 1.886 179.319 177.584 -0.252 0.000 1.181 43 A CA 1.480 53.378 52.037 -0.231 0.000 0.623 43 A CB -0.339 18.534 19.000 -0.213 0.000 0.818 43 A HN 0.190 nan 8.150 nan 0.000 0.443 44 K N -0.053 120.109 120.400 -0.397 0.000 2.057 44 K HA -0.048 4.272 4.320 -0.000 0.000 0.207 44 K C 1.873 178.343 176.600 -0.217 0.000 1.049 44 K CA 1.178 57.265 56.287 -0.333 0.000 0.931 44 K CB -0.756 31.454 32.500 -0.484 0.000 0.714 44 K HN 0.564 nan 8.250 nan 0.000 0.440 45 L N 1.030 122.090 121.223 -0.272 0.000 2.056 45 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 45 L C 2.003 178.928 176.870 0.091 0.000 1.078 45 L CA 1.109 55.864 54.840 -0.142 0.000 0.749 45 L CB -0.421 41.448 42.059 -0.317 0.000 0.901 45 L HN 0.077 nan 8.230 nan 0.000 0.433 46 D N 0.349 120.751 120.400 0.004 0.000 2.117 46 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 46 D C 2.225 178.566 176.300 0.068 0.000 0.987 46 D CA 1.550 55.584 54.000 0.057 0.000 0.829 46 D CB -0.014 40.784 40.800 -0.002 0.000 0.961 46 D HN 0.307 nan 8.370 nan 0.000 0.460 47 A N 0.641 123.475 122.820 0.023 0.000 2.019 47 A HA 0.008 4.327 4.320 -0.000 0.000 0.219 47 A C 2.158 179.790 177.584 0.080 0.000 1.164 47 A CA 1.801 53.855 52.037 0.028 0.000 0.644 47 A CB -0.330 18.663 19.000 -0.011 0.000 0.805 47 A HN 0.227 nan 8.150 nan 0.000 0.449 48 A N -2.216 120.688 122.820 0.141 0.000 2.218 48 A HA 0.429 4.749 4.320 -0.000 0.000 0.209 48 A C 1.690 179.461 177.584 0.312 0.000 1.168 48 A CA 1.226 53.394 52.037 0.218 0.000 0.804 48 A CB -0.532 18.620 19.000 0.254 0.000 0.834 48 A HN 1.780 nan 8.150 nan 0.000 0.482 49 G N -2.596 106.362 108.800 0.262 0.000 2.168 49 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.197 49 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.197 49 G C -0.040 174.942 174.900 0.138 0.000 0.997 49 G CA -0.085 45.110 45.100 0.158 0.000 0.658 49 G HN 0.327 nan 8.290 nan 0.000 0.513 50 Y N 1.502 121.979 120.300 0.295 0.000 2.457 50 Y HA 0.439 4.989 4.550 -0.000 0.000 0.341 50 Y C 1.448 177.445 175.900 0.162 0.000 1.240 50 Y CA 0.989 59.269 58.100 0.301 0.000 1.437 50 Y CB 0.793 39.417 38.460 0.273 0.000 1.328 50 Y HN 0.033 nan 8.280 nan 0.000 0.588 51 T N 2.660 117.392 114.554 0.296 0.000 2.723 51 T HA 0.252 4.602 4.350 -0.000 0.000 0.297 51 T C -0.048 174.804 174.700 0.253 0.000 0.925 51 T CA -0.739 61.488 62.100 0.211 0.000 1.030 51 T CB -0.365 68.599 68.868 0.159 0.000 0.905 51 T HN 0.661 nan 8.240 nan 0.000 0.502 52 T N 0.909 115.578 114.554 0.192 0.000 2.902 52 T HA 0.673 5.023 4.350 -0.000 0.000 0.283 52 T C -0.166 174.625 174.700 0.152 0.000 1.009 52 T CA -0.812 61.391 62.100 0.172 0.000 1.051 52 T CB 1.443 70.370 68.868 0.098 0.000 0.999 52 T HN 0.335 nan 8.240 nan 0.000 0.474 53 T N 2.863 117.522 114.554 0.175 0.000 2.848 53 T HA 0.494 4.844 4.350 -0.000 0.000 0.285 53 T C -1.059 173.759 174.700 0.196 0.000 0.995 53 T CA -0.661 61.549 62.100 0.184 0.000 0.970 53 T CB 1.367 70.370 68.868 0.225 0.000 0.976 53 T HN 0.556 nan 8.240 nan 0.000 0.441 54 L N 3.667 125.002 121.223 0.186 0.000 2.255 54 L HA 0.418 4.757 4.340 -0.000 0.000 0.289 54 L C 0.137 177.180 176.870 0.288 0.000 1.046 54 L CA -0.158 54.820 54.840 0.231 0.000 0.816 54 L CB 1.039 43.207 42.059 0.180 0.000 1.197 54 L HN 0.649 nan 8.230 nan 0.000 0.427 55 Q N 4.379 124.392 119.800 0.356 0.000 2.360 55 Q HA 0.322 4.662 4.340 -0.000 0.000 0.254 55 Q C -0.984 175.192 176.000 0.293 0.000 0.975 55 Q CA -0.461 55.569 55.803 0.378 0.000 0.912 55 Q CB 0.767 29.818 28.738 0.522 0.000 1.212 55 Q HN 0.610 nan 8.270 nan 0.000 0.452 56 Q N 3.467 123.344 119.800 0.127 0.000 2.230 56 Q HA 0.473 4.813 4.340 -0.000 0.000 0.248 56 Q C -0.794 175.022 176.000 -0.308 0.000 0.915 56 Q CA -0.361 55.332 55.803 -0.183 0.000 0.900 56 Q CB 1.087 29.729 28.738 -0.160 0.000 1.229 56 Q HN 0.577 nan 8.270 nan 0.000 0.439 57 F N -2.401 117.228 119.950 -0.535 0.000 2.685 57 F HA 0.671 5.198 4.527 -0.000 0.000 0.315 57 F C -0.958 174.644 175.800 -0.330 0.000 1.126 57 F CA -1.068 56.526 58.000 -0.676 0.000 0.950 57 F CB 1.384 39.615 39.000 -1.282 0.000 1.360 57 F HN 0.176 nan 8.300 nan 0.000 0.469 58 T N 1.141 115.702 114.554 0.012 0.000 2.807 58 T HA 0.624 4.974 4.350 -0.000 0.000 0.279 58 T C -1.178 173.625 174.700 0.172 0.000 0.993 58 T CA -0.673 61.445 62.100 0.029 0.000 0.970 58 T CB 1.352 70.228 68.868 0.013 0.000 0.950 58 T HN 0.789 nan 8.240 nan 0.000 0.441 59 S N 1.306 117.123 115.700 0.195 0.000 2.572 59 S HA 0.584 5.054 4.470 -0.000 0.000 0.274 59 S C 0.758 175.462 174.600 0.173 0.000 1.150 59 S CA 0.297 58.585 58.200 0.147 0.000 0.944 59 S CB 0.908 64.144 63.200 0.060 0.000 1.071 59 S HN 1.353 nan 8.310 nan 0.000 0.479 60 G N 2.474 111.330 108.800 0.095 0.000 2.249 60 G HA2 -0.033 3.926 3.960 -0.000 0.000 0.273 60 G HA3 -0.033 3.926 3.960 -0.000 0.000 0.273 60 G C 1.285 176.237 174.900 0.087 0.000 1.036 60 G CA 0.855 46.010 45.100 0.092 0.000 0.824 60 G HN 2.208 nan 8.290 nan 0.000 0.504 61 G N -2.323 106.517 108.800 0.067 0.000 2.168 61 G HA2 0.201 4.161 3.960 -0.000 0.000 0.263 61 G HA3 0.201 4.161 3.960 -0.000 0.000 0.263 61 G C 0.582 175.494 174.900 0.019 0.000 0.977 61 G CA 1.362 46.484 45.100 0.037 0.000 0.659 61 G HN 2.411 nan 8.290 nan 0.000 0.533 62 A N -0.602 122.242 122.820 0.039 0.000 2.401 62 A HA 0.839 5.158 4.320 -0.000 0.000 0.310 62 A C 0.228 177.740 177.584 -0.119 0.000 1.075 62 A CA 0.358 52.357 52.037 -0.063 0.000 0.746 62 A CB 1.183 20.078 19.000 -0.175 0.000 1.277 62 A HN 0.699 nan 8.150 nan 0.000 0.425 63 T N 1.704 116.124 114.554 -0.223 0.000 2.834 63 T HA 0.479 4.829 4.350 -0.000 0.000 0.298 63 T C 0.672 175.024 174.700 -0.579 0.000 0.966 63 T CA 0.813 62.673 62.100 -0.399 0.000 1.141 63 T CB 0.792 69.427 68.868 -0.388 0.000 0.905 63 T HN 0.991 nan 8.240 nan 0.000 0.535 64 G N 1.616 109.871 108.800 -0.907 0.000 2.568 64 G HA2 0.689 4.649 3.960 -0.000 0.000 0.313 64 G HA3 0.689 4.649 3.960 -0.000 0.000 0.313 64 G C -1.835 172.168 174.900 -1.496 0.000 1.227 64 G CA -0.726 43.717 45.100 -1.095 0.000 0.979 64 G HN 0.618 nan 8.290 nan 0.000 0.486 65 Y N -0.490 119.633 120.300 -0.295 0.000 2.504 65 Y HA 0.423 4.973 4.550 -0.000 0.000 0.344 65 Y C -0.100 176.116 175.900 0.527 0.000 1.023 65 Y CA -1.249 56.921 58.100 0.116 0.000 1.020 65 Y CB 2.263 40.836 38.460 0.189 0.000 1.282 65 Y HN 0.321 nan 8.280 nan 0.000 0.454 66 N N 2.036 121.154 118.700 0.697 0.000 2.405 66 N HA 0.453 5.193 4.740 -0.000 0.000 0.299 66 N C -1.677 174.096 175.510 0.439 0.000 1.075 66 N CA -0.708 52.723 53.050 0.634 0.000 0.884 66 N CB 2.486 41.397 38.487 0.707 0.000 1.194 66 N HN 0.566 nan 8.380 nan 0.000 0.491 67 L N 3.072 124.498 121.223 0.338 0.000 2.280 67 L HA 0.520 4.860 4.340 -0.000 0.000 0.287 67 L C -1.130 175.894 176.870 0.257 0.000 1.023 67 L CA -0.416 54.575 54.840 0.252 0.000 0.819 67 L CB 0.400 42.551 42.059 0.153 0.000 1.212 67 L HN 0.340 nan 8.230 nan 0.000 0.420 68 I N 4.992 125.703 120.570 0.234 0.000 2.377 68 I HA 0.651 4.821 4.170 -0.000 0.000 0.293 68 I C 0.054 176.333 176.117 0.272 0.000 0.987 68 I CA -0.730 60.700 61.300 0.215 0.000 1.185 68 I CB 1.266 39.419 38.000 0.254 0.000 1.341 68 I HN 0.756 nan 8.210 nan 0.000 0.455 69 A N 6.691 129.707 122.820 0.326 0.000 2.375 69 A HA 0.550 4.870 4.320 -0.000 0.000 0.291 69 A C -0.567 177.324 177.584 0.513 0.000 1.160 69 A CA -0.740 51.530 52.037 0.388 0.000 0.747 69 A CB 0.633 19.794 19.000 0.267 0.000 1.170 69 A HN 0.719 nan 8.150 nan 0.000 0.458 70 N N 2.177 121.189 118.700 0.518 0.000 2.438 70 N HA 0.150 4.890 4.740 -0.000 0.000 0.282 70 N C -1.034 174.809 175.510 0.555 0.000 1.037 70 N CA -0.125 53.226 53.050 0.501 0.000 0.942 70 N CB 1.530 40.304 38.487 0.478 0.000 1.136 70 N HN 0.852 nan 8.380 nan 0.000 0.481 71 W N 5.110 126.486 121.300 0.126 0.000 2.387 71 W HA 0.252 4.912 4.660 -0.000 0.000 0.310 71 W C -2.479 174.032 176.519 -0.013 0.000 1.181 71 W CA -1.615 55.639 57.345 -0.152 0.000 1.333 71 W CB 0.823 30.168 29.460 -0.191 0.000 1.286 71 W HN 0.321 nan 8.180 nan 0.000 0.455 72 P HA 0.185 nan 4.420 nan 0.000 0.265 72 P C 0.174 177.270 177.300 -0.339 0.000 1.193 72 P CA 1.142 64.089 63.100 -0.256 0.000 0.765 72 P CB 0.800 32.299 31.700 -0.334 0.000 0.823 73 G N 0.988 109.727 108.800 -0.101 0.000 2.434 73 G HA2 0.468 4.428 3.960 -0.000 0.000 0.671 73 G HA3 0.468 4.428 3.960 -0.000 0.000 0.671 73 G C -0.237 174.700 174.900 0.061 0.000 1.280 73 G CA 0.195 45.241 45.100 -0.090 0.000 0.975 73 G HN 0.969 nan 8.290 nan 0.000 0.510 74 G N -0.877 107.920 108.800 -0.004 0.000 2.829 74 G HA2 0.353 4.312 3.960 -0.000 0.000 0.628 74 G HA3 0.353 4.312 3.960 -0.000 0.000 0.628 74 G C -0.286 174.632 174.900 0.030 0.000 1.412 74 G CA 0.851 45.964 45.100 0.021 0.000 0.864 74 G HN 2.005 nan 8.290 nan 0.000 0.544 75 D N 1.143 121.560 120.400 0.028 0.000 2.382 75 D HA 0.316 4.956 4.640 -0.000 0.000 0.259 75 D C -0.011 176.303 176.300 0.023 0.000 1.224 75 D CA -1.454 52.555 54.000 0.015 0.000 0.894 75 D CB 1.157 41.965 40.800 0.014 0.000 1.127 75 D HN 0.112 nan 8.370 nan 0.000 0.487 76 P HA -0.095 nan 4.420 nan 0.000 0.222 76 P C 0.462 177.761 177.300 -0.003 0.000 1.147 76 P CA 0.627 63.693 63.100 -0.057 0.000 0.790 76 P CB 0.450 32.100 31.700 -0.085 0.000 0.780 77 N N -0.065 118.641 118.700 0.009 0.000 2.336 77 N HA 0.042 4.781 4.740 -0.000 0.000 0.189 77 N C 0.151 175.683 175.510 0.037 0.000 1.113 77 N CA 0.472 53.535 53.050 0.021 0.000 0.858 77 N CB 0.295 38.789 38.487 0.011 0.000 0.970 77 N HN 0.308 nan 8.380 nan 0.000 0.471 78 K N 0.810 121.239 120.400 0.048 0.000 2.675 78 K HA 0.353 4.672 4.320 -0.000 0.000 0.224 78 K C -1.222 175.423 176.600 0.075 0.000 1.003 78 K CA -0.276 56.043 56.287 0.052 0.000 1.034 78 K CB 2.331 34.850 32.500 0.033 0.000 1.218 78 K HN -0.260 nan 8.250 nan 0.000 0.507 79 V N 3.638 123.609 119.914 0.095 0.000 2.398 79 V HA 0.352 4.472 4.120 -0.000 0.000 0.286 79 V C -0.555 175.573 176.094 0.056 0.000 1.026 79 V CA -0.957 61.416 62.300 0.121 0.000 0.868 79 V CB 1.473 33.416 31.823 0.199 0.000 0.982 79 V HN 0.513 nan 8.190 nan 0.000 0.443 80 L N 5.956 127.164 121.223 -0.025 0.000 2.282 80 L HA 0.654 4.994 4.340 -0.000 0.000 0.288 80 L C -0.341 176.442 176.870 -0.145 0.000 1.033 80 L CA 0.117 54.912 54.840 -0.076 0.000 0.807 80 L CB 1.255 43.245 42.059 -0.114 0.000 1.209 80 L HN 0.761 nan 8.230 nan 0.000 0.423 81 M N 4.419 123.966 119.600 -0.088 0.000 2.508 81 M HA 0.834 5.314 4.480 -0.000 0.000 0.327 81 M C -1.056 175.123 176.300 -0.201 0.000 1.160 81 M CA -0.407 54.828 55.300 -0.108 0.000 0.980 81 M CB 1.829 34.501 32.600 0.119 0.000 1.693 81 M HN 0.761 nan 8.290 nan 0.000 0.452 82 A N 2.255 124.927 122.820 -0.246 0.000 2.486 82 A HA 0.926 5.246 4.320 -0.000 0.000 0.300 82 A C -0.844 176.684 177.584 -0.093 0.000 1.048 82 A CA -0.309 51.623 52.037 -0.176 0.000 0.696 82 A CB 1.665 20.694 19.000 0.047 0.000 1.278 82 A HN 0.968 nan 8.150 nan 0.000 0.405 83 G N -0.793 107.981 108.800 -0.044 0.000 2.645 83 G HA2 0.932 4.892 3.960 -0.000 0.000 0.292 83 G HA3 0.932 4.892 3.960 -0.000 0.000 0.292 83 G C -1.048 173.912 174.900 0.099 0.000 1.415 83 G CA 0.137 45.184 45.100 -0.088 0.000 0.785 83 G HN 2.178 nan 8.290 nan 0.000 0.483 84 A N -0.151 122.624 122.820 -0.075 0.000 2.555 84 A HA 0.682 5.002 4.320 -0.000 0.000 0.297 84 A C -0.745 177.001 177.584 0.271 0.000 1.060 84 A CA -0.586 51.548 52.037 0.162 0.000 0.710 84 A CB 0.550 19.574 19.000 0.041 0.000 1.282 84 A HN 2.028 nan 8.150 nan 0.000 0.399 85 H N 0.459 119.800 119.070 0.451 0.000 2.652 85 H HA 0.555 5.111 4.556 -0.000 0.000 0.349 85 H C 0.230 175.810 175.328 0.419 0.000 1.099 85 H CA -0.391 55.947 56.048 0.483 0.000 1.417 85 H CB 0.822 30.847 29.762 0.437 0.000 1.457 85 H HN 0.536 nan 8.280 nan 0.000 0.568 86 L N 1.722 123.277 121.223 0.554 0.000 2.693 86 L HA 0.160 4.500 4.340 -0.000 0.000 0.235 86 L C -0.244 176.993 176.870 0.612 0.000 1.127 86 L CA 0.022 55.174 54.840 0.520 0.000 0.914 86 L CB -0.326 42.072 42.059 0.565 0.000 1.193 86 L HN 0.931 nan 8.230 nan 0.000 0.502 87 D N -0.371 120.391 120.400 0.603 0.000 2.312 87 D HA 0.263 4.903 4.640 -0.000 0.000 0.248 87 D C -0.037 176.500 176.300 0.394 0.000 1.086 87 D CA -0.066 54.186 54.000 0.419 0.000 0.948 87 D CB 1.374 42.229 40.800 0.093 0.000 1.162 87 D HN 0.177 nan 8.370 nan 0.000 0.446 88 S N -0.372 115.487 115.700 0.266 0.000 2.704 88 S HA 0.573 5.042 4.470 -0.000 0.000 0.305 88 S C 0.508 175.159 174.600 0.084 0.000 1.107 88 S CA -0.697 57.617 58.200 0.190 0.000 0.993 88 S CB 1.104 64.392 63.200 0.146 0.000 1.110 88 S HN 0.642 nan 8.310 nan 0.000 0.534 89 V N 0.180 120.079 119.914 -0.025 0.000 3.376 89 V HA 0.356 4.475 4.120 -0.000 0.000 0.303 89 V C 1.294 177.366 176.094 -0.036 0.000 1.100 89 V CA 0.204 62.433 62.300 -0.118 0.000 1.126 89 V CB 0.292 31.916 31.823 -0.332 0.000 1.085 89 V HN 1.261 nan 8.190 nan 0.000 0.480 90 S N -0.815 114.864 115.700 -0.035 0.000 2.603 90 S HA -0.049 4.421 4.470 -0.000 0.000 0.220 90 S C 1.671 176.271 174.600 -0.001 0.000 0.967 90 S CA 0.747 58.947 58.200 -0.000 0.000 0.920 90 S CB -0.161 63.041 63.200 0.005 0.000 0.773 90 S HN 1.073 nan 8.310 nan 0.000 0.529 91 S N 0.583 116.274 115.700 -0.015 0.000 2.527 91 S HA 0.477 4.947 4.470 -0.000 0.000 0.222 91 S C 0.816 175.426 174.600 0.017 0.000 0.985 91 S CA 0.552 58.753 58.200 0.001 0.000 0.921 91 S CB -0.330 62.868 63.200 -0.003 0.000 0.772 91 S HN 0.888 nan 8.310 nan 0.000 0.529 92 G N -1.008 107.806 108.800 0.024 0.000 2.490 92 G HA2 0.533 4.493 3.960 -0.000 0.000 0.308 92 G HA3 0.533 4.493 3.960 -0.000 0.000 0.308 92 G C 0.211 175.140 174.900 0.049 0.000 1.286 92 G CA -0.015 45.107 45.100 0.037 0.000 0.825 92 G HN 0.245 nan 8.290 nan 0.000 0.479 93 A N -1.069 121.782 122.820 0.052 0.000 2.167 93 A HA 0.469 4.789 4.320 -0.000 0.000 0.214 93 A C 1.962 179.593 177.584 0.078 0.000 1.151 93 A CA 1.611 53.682 52.037 0.055 0.000 0.735 93 A CB -0.820 18.202 19.000 0.038 0.000 0.802 93 A HN 2.736 nan 8.150 nan 0.000 0.467 94 G N -0.015 108.842 108.800 0.094 0.000 2.338 94 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.296 94 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.296 94 G C 0.550 175.519 174.900 0.114 0.000 1.040 94 G CA 0.380 45.557 45.100 0.128 0.000 1.004 94 G HN 0.264 nan 8.290 nan 0.000 0.509 95 I N 0.212 120.839 120.570 0.094 0.000 2.233 95 I HA -0.075 4.095 4.170 -0.000 0.000 0.243 95 I C 2.424 178.594 176.117 0.088 0.000 1.093 95 I CA 1.896 63.242 61.300 0.077 0.000 1.380 95 I CB -0.949 37.084 38.000 0.055 0.000 1.067 95 I HN 0.412 nan 8.210 nan 0.000 0.413 96 N N 0.670 119.433 118.700 0.105 0.000 2.171 96 N HA -0.151 4.589 4.740 -0.000 0.000 0.184 96 N C 0.398 175.999 175.510 0.153 0.000 1.021 96 N CA 0.968 54.086 53.050 0.114 0.000 0.854 96 N CB 0.033 38.589 38.487 0.115 0.000 0.994 96 N HN 0.119 nan 8.380 nan 0.000 0.426 97 D N -0.296 120.225 120.400 0.203 0.000 2.479 97 D HA 0.228 4.868 4.640 -0.000 0.000 0.247 97 D C -1.112 175.312 176.300 0.207 0.000 1.119 97 D CA -0.264 53.896 54.000 0.266 0.000 0.922 97 D CB -0.479 40.588 40.800 0.444 0.000 1.014 97 D HN 0.108 nan 8.370 nan 0.000 0.510 98 N N 1.605 120.330 118.700 0.041 0.000 2.588 98 N HA 0.218 4.958 4.740 -0.000 0.000 0.298 98 N C 1.344 176.860 175.510 0.009 0.000 1.718 98 N CA -0.135 52.877 53.050 -0.063 0.000 0.888 98 N CB 0.488 38.669 38.487 -0.510 0.000 1.389 98 N HN 0.327 nan 8.380 nan 0.000 0.491 99 G N -0.321 108.520 108.800 0.069 0.000 2.442 99 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.219 99 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.219 99 G C 1.554 176.507 174.900 0.090 0.000 1.141 99 G CA 1.413 46.563 45.100 0.085 0.000 0.763 99 G HN 0.497 nan 8.290 nan 0.000 0.554 100 S N 0.749 116.499 115.700 0.083 0.000 2.353 100 S HA -0.009 4.461 4.470 -0.000 0.000 0.222 100 S C 2.507 177.159 174.600 0.086 0.000 1.035 100 S CA 1.755 60.002 58.200 0.079 0.000 1.025 100 S CB -1.096 62.148 63.200 0.074 0.000 0.902 100 S HN 0.470 nan 8.310 nan 0.000 0.440 101 G N 0.892 109.756 108.800 0.107 0.000 2.408 101 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.217 101 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.217 101 G C 1.619 176.586 174.900 0.111 0.000 1.150 101 G CA 0.896 46.075 45.100 0.132 0.000 0.776 101 G HN 0.570 nan 8.290 nan 0.000 0.542 102 S N 0.930 116.722 115.700 0.154 0.000 2.370 102 S HA -0.041 4.429 4.470 -0.000 0.000 0.226 102 S C 2.750 177.525 174.600 0.291 0.000 1.033 102 S CA 1.269 59.654 58.200 0.308 0.000 1.011 102 S CB -0.305 63.090 63.200 0.325 0.000 0.852 102 S HN 0.573 nan 8.310 nan 0.000 0.457 103 A N 1.199 124.113 122.820 0.157 0.000 1.929 103 A HA 0.263 4.583 4.320 -0.000 0.000 0.216 103 A C 2.307 179.949 177.584 0.096 0.000 1.176 103 A CA 1.466 53.583 52.037 0.133 0.000 0.628 103 A CB -0.907 18.198 19.000 0.174 0.000 0.816 103 A HN 0.495 nan 8.150 nan 0.000 0.444 104 A N -0.474 122.364 122.820 0.031 0.000 1.898 104 A HA 0.031 4.351 4.320 -0.000 0.000 0.216 104 A C 2.201 179.696 177.584 -0.149 0.000 1.181 104 A CA 1.722 53.715 52.037 -0.074 0.000 0.620 104 A CB -0.873 18.039 19.000 -0.146 0.000 0.819 104 A HN 0.356 nan 8.150 nan 0.000 0.442 105 V N -0.140 119.688 119.914 -0.143 0.000 2.358 105 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 105 V C 2.489 178.527 176.094 -0.094 0.000 1.047 105 V CA 1.849 64.037 62.300 -0.187 0.000 1.035 105 V CB -0.799 30.871 31.823 -0.254 0.000 0.658 105 V HN 0.592 nan 8.190 nan 0.000 0.452 106 L N 0.637 121.939 121.223 0.131 0.000 2.017 106 L HA -0.161 4.178 4.340 -0.000 0.000 0.208 106 L C 2.378 179.116 176.870 -0.220 0.000 1.073 106 L CA 2.356 57.156 54.840 -0.066 0.000 0.745 106 L CB -0.804 41.042 42.059 -0.356 0.000 0.894 106 L HN 0.368 nan 8.230 nan 0.000 0.432 107 E N -1.006 119.135 120.200 -0.099 0.000 2.150 107 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 107 E C 1.992 178.545 176.600 -0.079 0.000 0.985 107 E CA 1.686 58.086 56.400 0.001 0.000 0.814 107 E CB -0.322 29.443 29.700 0.109 0.000 0.752 107 E HN 0.555 nan 8.360 nan 0.000 0.466 108 T N 0.069 114.543 114.554 -0.133 0.000 2.746 108 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 108 T C 1.818 176.401 174.700 -0.195 0.000 1.039 108 T CA 1.466 63.513 62.100 -0.089 0.000 1.142 108 T CB -0.504 68.326 68.868 -0.062 0.000 0.866 108 T HN 0.344 nan 8.240 nan 0.000 0.444 109 A N 1.328 123.782 122.820 -0.610 0.000 1.908 109 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 109 A C 2.298 179.712 177.584 -0.283 0.000 1.181 109 A CA 1.275 52.824 52.037 -0.813 0.000 0.627 109 A CB -0.864 17.305 19.000 -1.385 0.000 0.818 109 A HN 0.491 nan 8.150 nan 0.000 0.445 110 L N -0.998 120.100 121.223 -0.208 0.000 2.093 110 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 110 L C 3.059 179.918 176.870 -0.019 0.000 1.085 110 L CA 0.911 55.711 54.840 -0.067 0.000 0.755 110 L CB -0.590 41.441 42.059 -0.045 0.000 0.904 110 L HN 0.443 nan 8.230 nan 0.000 0.435 111 A N -0.168 122.656 122.820 0.006 0.000 1.933 111 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 111 A C 2.362 180.070 177.584 0.207 0.000 1.175 111 A CA 1.524 53.614 52.037 0.089 0.000 0.628 111 A CB -0.731 18.318 19.000 0.081 0.000 0.814 111 A HN 0.183 nan 8.150 nan 0.000 0.444 112 V N -0.391 119.614 119.914 0.151 0.000 2.287 112 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 112 V C 2.852 178.847 176.094 -0.165 0.000 1.053 112 V CA 2.436 64.715 62.300 -0.035 0.000 1.027 112 V CB -0.790 30.774 31.823 -0.432 0.000 0.646 112 V HN 0.683 nan 8.190 nan 0.000 0.447 113 S N -0.590 114.918 115.700 -0.319 0.000 2.355 113 S HA -0.241 4.229 4.470 -0.000 0.000 0.222 113 S C 2.236 176.898 174.600 0.103 0.000 1.031 113 S CA 1.807 59.939 58.200 -0.113 0.000 0.993 113 S CB -0.352 62.826 63.200 -0.036 0.000 0.859 113 S HN 0.533 nan 8.310 nan 0.000 0.453 114 R N 0.356 120.903 120.500 0.079 0.000 2.127 114 R HA -0.021 4.318 4.340 -0.000 0.000 0.238 114 R C 2.070 178.440 176.300 0.118 0.000 1.134 114 R CA 1.371 57.526 56.100 0.090 0.000 0.975 114 R CB -0.500 29.836 30.300 0.060 0.000 0.865 114 R HN 0.470 nan 8.270 nan 0.000 0.447 115 A N -0.305 122.615 122.820 0.167 0.000 2.208 115 A HA 0.177 4.497 4.320 -0.000 0.000 0.209 115 A C 1.300 179.028 177.584 0.241 0.000 1.161 115 A CA 0.716 52.877 52.037 0.207 0.000 0.782 115 A CB -0.190 19.008 19.000 0.330 0.000 0.816 115 A HN 0.538 nan 8.150 nan 0.000 0.477 116 G N -1.579 107.372 108.800 0.250 0.000 2.249 116 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.273 116 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.273 116 G C -0.039 175.063 174.900 0.336 0.000 1.036 116 G CA 0.412 45.674 45.100 0.270 0.000 0.824 116 G HN 0.820 nan 8.290 nan 0.000 0.504 117 Y N 0.418 120.838 120.300 0.200 0.000 2.377 117 Y HA 0.488 5.038 4.550 -0.000 0.000 0.330 117 Y C 0.532 176.547 175.900 0.191 0.000 1.108 117 Y CA -0.792 57.383 58.100 0.126 0.000 1.308 117 Y CB 0.998 39.421 38.460 -0.061 0.000 1.216 117 Y HN 0.325 nan 8.280 nan 0.000 0.518 118 Q N 9.294 128.973 119.800 -0.202 0.000 2.644 118 Q HA 0.378 4.718 4.340 -0.000 0.000 0.245 118 Q C -2.668 172.984 176.000 -0.581 0.000 1.064 118 Q CA -2.309 53.340 55.803 -0.257 0.000 0.860 118 Q CB 0.671 29.362 28.738 -0.078 0.000 1.145 118 Q HN 0.454 nan 8.270 nan 0.000 0.515 119 P HA -0.014 nan 4.420 nan 0.000 0.271 119 P C 0.048 177.181 177.300 -0.279 0.000 1.218 119 P CA 0.011 62.660 63.100 -0.752 0.000 0.780 119 P CB 1.103 32.392 31.700 -0.684 0.000 0.901 120 D N 1.865 122.180 120.400 -0.142 0.000 2.117 120 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 120 D C 0.154 176.426 176.300 -0.047 0.000 0.987 120 D CA 1.486 55.447 54.000 -0.064 0.000 0.829 120 D CB 0.075 40.862 40.800 -0.022 0.000 0.961 120 D HN 0.329 nan 8.370 nan 0.000 0.460 121 K N 0.016 120.384 120.400 -0.054 0.000 2.205 121 K HA 0.116 4.436 4.320 -0.000 0.000 0.279 121 K C -0.237 176.353 176.600 -0.015 0.000 1.027 121 K CA -0.654 55.621 56.287 -0.019 0.000 0.932 121 K CB 1.001 33.485 32.500 -0.026 0.000 1.032 121 K HN 0.189 nan 8.250 nan 0.000 0.466 122 H N 2.144 121.188 119.070 -0.043 0.000 2.964 122 H HA 0.046 4.602 4.556 -0.000 0.000 0.328 122 H C -0.910 174.403 175.328 -0.025 0.000 1.030 122 H CA -0.134 55.901 56.048 -0.022 0.000 1.445 122 H CB 0.333 30.096 29.762 0.001 0.000 1.449 122 H HN 0.222 nan 8.280 nan 0.000 0.581 123 L N 5.734 126.596 121.223 -0.602 0.000 2.307 123 L HA 0.444 4.784 4.340 -0.000 0.000 0.282 123 L C -0.451 176.065 176.870 -0.591 0.000 1.051 123 L CA -0.199 54.330 54.840 -0.518 0.000 0.804 123 L CB 0.807 42.663 42.059 -0.338 0.000 1.197 123 L HN 0.806 nan 8.230 nan 0.000 0.431 124 R N 4.049 124.265 120.500 -0.474 0.000 2.538 124 R HA 0.496 4.836 4.340 -0.000 0.000 0.292 124 R C -1.785 174.289 176.300 -0.377 0.000 1.008 124 R CA -0.489 55.494 56.100 -0.194 0.000 0.896 124 R CB 0.968 31.301 30.300 0.054 0.000 1.187 124 R HN 0.473 nan 8.270 nan 0.000 0.440 125 F N 1.943 121.868 119.950 -0.042 0.000 2.470 125 F HA 0.771 5.298 4.527 -0.000 0.000 0.329 125 F C 0.306 175.861 175.800 -0.407 0.000 1.072 125 F CA -0.510 57.321 58.000 -0.282 0.000 0.989 125 F CB 2.331 41.144 39.000 -0.312 0.000 1.193 125 F HN 0.601 nan 8.300 nan 0.000 0.481 126 A N 2.005 124.431 122.820 -0.657 0.000 2.486 126 A HA 0.643 4.963 4.320 -0.000 0.000 0.300 126 A C -2.012 174.810 177.584 -1.269 0.000 1.048 126 A CA -0.620 50.892 52.037 -0.874 0.000 0.696 126 A CB 1.239 19.396 19.000 -1.406 0.000 1.278 126 A HN 0.765 nan 8.150 nan 0.000 0.405 127 W N 2.215 123.181 121.300 -0.557 0.000 2.362 127 W HA 0.399 5.059 4.660 -0.000 0.000 0.316 127 W C -1.367 175.070 176.519 -0.137 0.000 1.024 127 W CA -0.640 56.525 57.345 -0.300 0.000 1.270 127 W CB 1.355 30.765 29.460 -0.084 0.000 1.273 127 W HN 0.746 nan 8.180 nan 0.000 0.424 128 W N 1.990 123.547 121.300 0.427 0.000 2.376 128 W HA 0.519 5.179 4.660 -0.000 0.000 0.322 128 W C 0.836 177.635 176.519 0.467 0.000 1.160 128 W CA -0.497 57.087 57.345 0.400 0.000 1.218 128 W CB 0.914 30.551 29.460 0.295 0.000 1.205 128 W HN 0.336 nan 8.180 nan 0.000 0.559 129 G N 0.776 110.014 108.800 0.730 0.000 2.476 129 G HA2 0.464 4.424 3.960 -0.000 0.000 0.286 129 G HA3 0.464 4.424 3.960 -0.000 0.000 0.286 129 G C 0.466 175.541 174.900 0.291 0.000 1.177 129 G CA -0.242 45.109 45.100 0.417 0.000 0.870 129 G HN 1.356 nan 8.290 nan 0.000 0.528 130 A N -0.361 122.490 122.820 0.052 0.000 2.799 130 A HA -0.183 4.137 4.320 -0.000 0.000 0.287 130 A C 1.660 179.203 177.584 -0.069 0.000 1.484 130 A CA 1.495 53.503 52.037 -0.049 0.000 0.813 130 A CB -1.594 17.319 19.000 -0.145 0.000 1.009 130 A HN 0.814 nan 8.150 nan 0.000 0.545 131 E N 0.155 120.336 120.200 -0.030 0.000 2.153 131 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 131 E C 1.412 177.891 176.600 -0.202 0.000 0.988 131 E CA 1.533 57.831 56.400 -0.170 0.000 0.811 131 E CB -0.073 29.391 29.700 -0.394 0.000 0.746 131 E HN 0.777 nan 8.360 nan 0.000 0.466 132 E N 0.119 120.222 120.200 -0.162 0.000 2.478 132 E HA -0.085 4.265 4.350 -0.000 0.000 0.198 132 E C 1.614 178.157 176.600 -0.094 0.000 1.046 132 E CA 0.173 56.500 56.400 -0.122 0.000 0.870 132 E CB 0.079 29.717 29.700 -0.103 0.000 0.818 132 E HN 0.222 nan 8.360 nan 0.000 0.527 133 L N -0.580 120.579 121.223 -0.107 0.000 2.558 133 L HA 0.180 4.520 4.340 -0.000 0.000 0.225 133 L C 1.132 177.943 176.870 -0.099 0.000 1.128 133 L CA 0.683 55.462 54.840 -0.102 0.000 0.868 133 L CB 0.395 42.364 42.059 -0.150 0.000 1.006 133 L HN 0.150 nan 8.230 nan 0.000 0.454 134 G N -0.631 108.104 108.800 -0.108 0.000 2.441 134 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.139 134 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.139 134 G C 0.368 175.185 174.900 -0.138 0.000 1.067 134 G CA -0.347 44.690 45.100 -0.105 0.000 0.766 134 G HN 0.105 nan 8.290 nan 0.000 0.484 135 L N -1.373 119.757 121.223 -0.154 0.000 3.843 135 L HA -0.256 4.084 4.340 -0.000 0.000 0.411 135 L C 1.917 178.650 176.870 -0.229 0.000 1.205 135 L CA 0.447 55.173 54.840 -0.190 0.000 0.945 135 L CB -1.830 40.109 42.059 -0.200 0.000 1.929 135 L HN 0.396 nan 8.230 nan 0.000 0.934 136 I N 0.408 120.841 120.570 -0.228 0.000 2.252 136 I HA -0.110 4.060 4.170 -0.000 0.000 0.245 136 I C 2.604 178.425 176.117 -0.495 0.000 1.102 136 I CA 2.150 63.263 61.300 -0.312 0.000 1.385 136 I CB -1.268 36.556 38.000 -0.292 0.000 1.064 136 I HN 0.491 nan 8.210 nan 0.000 0.414 137 G N 0.982 109.514 108.800 -0.446 0.000 2.404 137 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.215 137 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.215 137 G C 1.795 176.588 174.900 -0.178 0.000 1.174 137 G CA 1.256 46.124 45.100 -0.387 0.000 0.780 137 G HN 0.519 nan 8.290 nan 0.000 0.537 138 S N 0.622 116.074 115.700 -0.413 0.000 2.383 138 S HA -0.011 4.459 4.470 -0.000 0.000 0.227 138 S C 2.080 176.346 174.600 -0.558 0.000 1.026 138 S CA 1.407 59.064 58.200 -0.904 0.000 0.981 138 S CB -0.216 62.237 63.200 -1.244 0.000 0.818 138 S HN 0.417 nan 8.310 nan 0.000 0.472 139 K N 0.400 120.561 120.400 -0.398 0.000 2.057 139 K HA -0.014 4.306 4.320 -0.000 0.000 0.207 139 K C 1.840 178.286 176.600 -0.257 0.000 1.049 139 K CA 1.541 57.634 56.287 -0.323 0.000 0.931 139 K CB -0.413 31.935 32.500 -0.254 0.000 0.714 139 K HN 0.408 nan 8.250 nan 0.000 0.440 140 F N 0.634 120.376 119.950 -0.347 0.000 2.095 140 F HA -0.293 4.234 4.527 -0.000 0.000 0.298 140 F C 2.284 178.002 175.800 -0.137 0.000 1.104 140 F CA 1.461 59.305 58.000 -0.259 0.000 1.232 140 F CB -0.402 38.364 39.000 -0.390 0.000 0.987 140 F HN 0.045 nan 8.300 nan 0.000 0.475 141 Y N 0.284 120.574 120.300 -0.017 0.000 2.097 141 Y HA -0.248 4.302 4.550 -0.000 0.000 0.282 141 Y C 2.282 178.044 175.900 -0.230 0.000 1.152 141 Y CA 2.262 60.370 58.100 0.012 0.000 1.136 141 Y CB -0.850 37.736 38.460 0.209 0.000 0.975 141 Y HN -0.076 nan 8.280 nan 0.000 0.498 142 V N 1.024 120.707 119.914 -0.385 0.000 2.343 142 V HA -0.312 3.807 4.120 -0.000 0.000 0.247 142 V C 1.985 177.817 176.094 -0.437 0.000 1.051 142 V CA 2.110 64.092 62.300 -0.529 0.000 1.036 142 V CB -0.765 30.659 31.823 -0.666 0.000 0.654 142 V HN 0.463 nan 8.190 nan 0.000 0.451 143 N N 0.707 119.161 118.700 -0.409 0.000 2.289 143 N HA -0.106 4.634 4.740 -0.000 0.000 0.184 143 N C 1.397 176.666 175.510 -0.403 0.000 1.016 143 N CA 1.066 53.894 53.050 -0.370 0.000 0.872 143 N CB -0.358 37.909 38.487 -0.366 0.000 0.973 143 N HN 0.518 nan 8.380 nan 0.000 0.433 144 N N 0.117 118.517 118.700 -0.501 0.000 2.203 144 N HA 0.036 4.776 4.740 -0.000 0.000 0.207 144 N C -0.397 174.893 175.510 -0.368 0.000 1.130 144 N CA -0.165 52.615 53.050 -0.450 0.000 0.861 144 N CB 0.778 38.910 38.487 -0.592 0.000 1.005 144 N HN 0.117 nan 8.380 nan 0.000 0.507 145 L N 2.830 123.800 121.223 -0.421 0.000 2.278 145 L HA 0.399 4.739 4.340 -0.000 0.000 0.287 145 L C -2.387 174.356 176.870 -0.212 0.000 1.072 145 L CA -1.606 53.019 54.840 -0.357 0.000 0.819 145 L CB 0.692 42.466 42.059 -0.475 0.000 1.176 145 L HN -0.174 nan 8.230 nan 0.000 0.435 146 P HA 0.008 nan 4.420 nan 0.000 0.268 146 P C 0.591 177.844 177.300 -0.077 0.000 1.208 146 P CA 0.137 63.178 63.100 -0.098 0.000 0.777 146 P CB 0.746 32.406 31.700 -0.065 0.000 0.875 147 S N 2.336 117.996 115.700 -0.067 0.000 2.387 147 S HA -0.245 4.225 4.470 -0.000 0.000 0.230 147 S C 1.867 176.451 174.600 -0.026 0.000 1.035 147 S CA 1.744 59.915 58.200 -0.048 0.000 1.014 147 S CB -0.904 62.269 63.200 -0.044 0.000 0.836 147 S HN 0.490 nan 8.310 nan 0.000 0.466 148 A N 1.277 124.083 122.820 -0.023 0.000 1.933 148 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 148 A C 1.942 179.528 177.584 0.003 0.000 1.175 148 A CA 1.755 53.786 52.037 -0.009 0.000 0.628 148 A CB -0.689 18.305 19.000 -0.011 0.000 0.814 148 A HN 0.624 nan 8.150 nan 0.000 0.444 149 D N -0.616 119.784 120.400 0.000 0.000 2.149 149 D HA -0.080 4.560 4.640 -0.000 0.000 0.201 149 D C 2.170 178.500 176.300 0.050 0.000 0.972 149 D CA 0.870 54.885 54.000 0.026 0.000 0.835 149 D CB -0.272 40.538 40.800 0.017 0.000 0.966 149 D HN 0.437 nan 8.370 nan 0.000 0.476 150 R N 0.982 121.496 120.500 0.023 0.000 2.091 150 R HA -0.102 4.238 4.340 -0.000 0.000 0.238 150 R C 2.496 178.837 176.300 0.068 0.000 1.136 150 R CA 1.532 57.662 56.100 0.050 0.000 0.959 150 R CB -0.329 29.973 30.300 0.002 0.000 0.856 150 R HN 0.152 nan 8.270 nan 0.000 0.437 151 S N 0.858 116.583 115.700 0.042 0.000 2.474 151 S HA -0.090 4.380 4.470 -0.000 0.000 0.235 151 S C 1.549 176.182 174.600 0.054 0.000 0.997 151 S CA 0.887 59.113 58.200 0.042 0.000 0.949 151 S CB 0.001 63.215 63.200 0.023 0.000 0.766 151 S HN 0.262 nan 8.310 nan 0.000 0.517 152 K N 0.513 120.950 120.400 0.062 0.000 2.432 152 K HA 0.258 4.578 4.320 -0.000 0.000 0.196 152 K C -0.000 176.656 176.600 0.094 0.000 1.038 152 K CA 0.113 56.441 56.287 0.069 0.000 0.986 152 K CB -0.189 32.350 32.500 0.066 0.000 0.782 152 K HN 0.405 nan 8.250 nan 0.000 0.485 153 L N 1.124 122.419 121.223 0.121 0.000 2.369 153 L HA 0.079 4.419 4.340 -0.000 0.000 0.279 153 L C 1.241 178.178 176.870 0.110 0.000 1.108 153 L CA -0.489 54.438 54.840 0.146 0.000 0.852 153 L CB 1.114 43.305 42.059 0.219 0.000 1.169 153 L HN 0.130 nan 8.230 nan 0.000 0.452 154 A N 3.351 126.221 122.820 0.083 0.000 2.016 154 A HA 0.377 4.697 4.320 -0.000 0.000 0.217 154 A C 0.975 178.593 177.584 0.056 0.000 1.162 154 A CA 1.033 53.104 52.037 0.057 0.000 0.662 154 A CB -0.048 18.972 19.000 0.032 0.000 0.812 154 A HN 0.810 nan 8.150 nan 0.000 0.450 155 G N -2.843 105.996 108.800 0.065 0.000 2.519 155 G HA2 0.422 4.382 3.960 -0.000 0.000 0.292 155 G HA3 0.422 4.382 3.960 -0.000 0.000 0.292 155 G C -1.849 173.084 174.900 0.054 0.000 1.507 155 G CA -0.387 44.746 45.100 0.054 0.000 0.806 155 G HN 0.512 nan 8.290 nan 0.000 0.523 156 Y N 1.117 121.351 120.300 -0.111 0.000 2.338 156 Y HA 0.728 5.278 4.550 -0.000 0.000 0.333 156 Y C -0.956 174.842 175.900 -0.170 0.000 0.968 156 Y CA -1.200 56.736 58.100 -0.272 0.000 1.123 156 Y CB 1.473 39.484 38.460 -0.749 0.000 1.165 156 Y HN 0.496 nan 8.280 nan 0.000 0.452 157 L N 6.125 126.774 121.223 -0.956 0.000 2.282 157 L HA 0.455 4.795 4.340 -0.000 0.000 0.288 157 L C -0.659 175.499 176.870 -1.188 0.000 1.033 157 L CA -0.745 53.636 54.840 -0.764 0.000 0.807 157 L CB 1.428 43.359 42.059 -0.214 0.000 1.209 157 L HN 0.648 nan 8.230 nan 0.000 0.423 158 N N 2.368 120.389 118.700 -1.132 0.000 2.361 158 N HA 0.599 5.339 4.740 -0.000 0.000 0.302 158 N C -1.556 173.301 175.510 -1.087 0.000 1.074 158 N CA -0.301 52.313 53.050 -0.726 0.000 0.850 158 N CB 1.158 39.560 38.487 -0.141 0.000 1.228 158 N HN 0.255 nan 8.380 nan 0.000 0.491 159 F N 1.277 121.184 119.950 -0.071 0.000 2.610 159 F HA 0.289 4.816 4.527 -0.000 0.000 0.355 159 F C -0.454 175.393 175.800 0.077 0.000 1.140 159 F CA -0.889 57.083 58.000 -0.046 0.000 1.037 159 F CB 1.396 40.362 39.000 -0.057 0.000 1.287 159 F HN 0.279 nan 8.300 nan 0.000 0.457 160 D N 5.518 126.060 120.400 0.236 0.000 2.476 160 D HA 0.512 5.152 4.640 -0.000 0.000 0.251 160 D C -0.433 176.072 176.300 0.342 0.000 1.291 160 D CA -0.223 53.950 54.000 0.289 0.000 0.939 160 D CB 0.854 41.871 40.800 0.361 0.000 1.221 160 D HN 0.572 nan 8.370 nan 0.000 0.567 161 M N 3.799 123.567 119.600 0.280 0.000 4.014 161 M HA -0.191 4.289 4.480 -0.000 0.000 0.157 161 M C 0.030 176.420 176.300 0.149 0.000 1.527 161 M CA 0.413 55.859 55.300 0.243 0.000 1.087 161 M CB -1.011 31.791 32.600 0.337 0.000 1.343 161 M HN 0.601 nan 8.290 nan 0.000 0.231 162 I N -2.085 118.535 120.570 0.083 0.000 4.310 162 I HA 0.529 4.699 4.170 -0.000 0.000 0.328 162 I C 0.953 177.052 176.117 -0.030 0.000 1.406 162 I CA 0.309 61.623 61.300 0.023 0.000 1.174 162 I CB 1.162 39.225 38.000 0.105 0.000 1.279 162 I HN 0.587 nan 8.210 nan 0.000 0.471 163 G N 0.813 109.598 108.800 -0.024 0.000 3.993 163 G HA2 0.287 4.247 3.960 -0.000 0.000 0.294 163 G HA3 0.287 4.247 3.960 -0.000 0.000 0.294 163 G C 0.001 174.873 174.900 -0.046 0.000 1.043 163 G CA -0.117 44.966 45.100 -0.028 0.000 0.839 163 G HN 0.226 nan 8.290 nan 0.000 0.516 164 S N 2.270 117.910 115.700 -0.100 0.000 2.552 164 S HA 0.111 4.581 4.470 -0.000 0.000 0.289 164 S C -0.766 173.809 174.600 -0.041 0.000 1.304 164 S CA -0.476 57.684 58.200 -0.067 0.000 1.063 164 S CB 1.770 64.897 63.200 -0.122 0.000 0.848 164 S HN 0.261 nan 8.310 nan 0.000 0.499 165 P HA -0.094 nan 4.420 nan 0.000 0.220 165 P C 0.260 177.570 177.300 0.017 0.000 1.148 165 P CA 1.133 64.243 63.100 0.016 0.000 0.803 165 P CB 0.043 31.763 31.700 0.033 0.000 0.782 166 N N 0.072 118.791 118.700 0.031 0.000 2.886 166 N HA 0.218 4.958 4.740 -0.000 0.000 0.285 166 N C -2.700 172.871 175.510 0.100 0.000 1.706 166 N CA -2.691 50.387 53.050 0.047 0.000 0.904 166 N CB 0.341 38.839 38.487 0.018 0.000 1.224 166 N HN 0.032 nan 8.380 nan 0.000 0.488 167 P HA 0.283 nan 4.420 nan 0.000 0.277 167 P C 0.228 177.353 177.300 -0.292 0.000 1.240 167 P CA -0.114 62.860 63.100 -0.210 0.000 0.798 167 P CB 1.403 32.803 31.700 -0.499 0.000 0.979 168 G N 0.592 108.991 108.800 -0.669 0.000 2.509 168 G HA2 0.528 4.488 3.960 -0.000 0.000 0.328 168 G HA3 0.528 4.488 3.960 -0.000 0.000 0.328 168 G C -1.693 171.870 174.900 -2.229 0.000 1.194 168 G CA -0.561 43.538 45.100 -1.667 0.000 0.967 168 G HN 0.373 nan 8.290 nan 0.000 0.488 169 Y N 0.155 118.899 120.300 -2.593 0.000 2.575 169 Y HA 0.452 5.002 4.550 -0.000 0.000 0.326 169 Y C -0.730 174.445 175.900 -1.207 0.000 0.979 169 Y CA -0.482 56.719 58.100 -1.499 0.000 1.286 169 Y CB 1.009 38.736 38.460 -1.222 0.000 1.093 169 Y HN 0.252 nan 8.280 nan 0.000 0.501 170 F N 1.714 121.410 119.950 -0.423 0.000 2.443 170 F HA 0.683 5.210 4.527 -0.000 0.000 0.335 170 F C -0.268 175.455 175.800 -0.127 0.000 1.104 170 F CA -1.371 56.523 58.000 -0.177 0.000 1.013 170 F CB 1.419 40.368 39.000 -0.086 0.000 1.136 170 F HN -0.046 nan 8.300 nan 0.000 0.470 171 V N 3.285 123.271 119.914 0.121 0.000 2.540 171 V HA 0.307 4.427 4.120 -0.000 0.000 0.302 171 V C -0.668 175.551 176.094 0.209 0.000 1.035 171 V CA -1.134 61.197 62.300 0.053 0.000 0.873 171 V CB 1.219 33.071 31.823 0.048 0.000 0.992 171 V HN 0.405 nan 8.190 nan 0.000 0.428 172 Y N 1.990 122.243 120.300 -0.079 0.000 2.597 172 Y HA 0.119 4.669 4.550 -0.000 0.000 0.336 172 Y C 0.860 176.773 175.900 0.021 0.000 1.216 172 Y CA -0.590 57.472 58.100 -0.063 0.000 1.463 172 Y CB 0.070 38.443 38.460 -0.144 0.000 1.303 172 Y HN 0.724 nan 8.280 nan 0.000 0.576 173 D N 2.184 122.683 120.400 0.165 0.000 2.781 173 D HA 0.151 4.791 4.640 -0.000 0.000 0.254 173 D C -0.356 176.015 176.300 0.118 0.000 1.213 173 D CA -0.021 54.056 54.000 0.129 0.000 0.994 173 D CB -0.081 40.773 40.800 0.090 0.000 1.019 173 D HN 0.441 nan 8.370 nan 0.000 0.514 174 D N -0.207 120.285 120.400 0.154 0.000 3.387 174 D HA 0.052 4.692 4.640 -0.000 0.000 0.216 174 D C -0.251 176.122 176.300 0.121 0.000 1.147 174 D CA -0.343 53.742 54.000 0.141 0.000 1.258 174 D CB -0.395 40.522 40.800 0.195 0.000 0.945 174 D HN 0.289 nan 8.370 nan 0.000 0.225 175 D N 1.576 122.050 120.400 0.123 0.000 2.493 175 D HA -0.024 4.616 4.640 -0.000 0.000 0.240 175 D C -1.456 174.898 176.300 0.091 0.000 1.142 175 D CA -0.858 53.199 54.000 0.096 0.000 0.872 175 D CB 1.407 42.260 40.800 0.087 0.000 1.173 175 D HN -0.093 nan 8.370 nan 0.000 0.467 176 P HA -0.133 nan 4.420 nan 0.000 0.217 176 P C 1.351 178.692 177.300 0.068 0.000 1.151 176 P CA 0.518 63.663 63.100 0.075 0.000 0.828 176 P CB 0.206 31.942 31.700 0.061 0.000 0.788 177 V N 0.363 120.308 119.914 0.051 0.000 2.379 177 V HA -0.186 3.934 4.120 -0.000 0.000 0.245 177 V C 2.714 178.818 176.094 0.016 0.000 1.044 177 V CA 1.378 63.698 62.300 0.034 0.000 1.036 177 V CB -1.016 30.820 31.823 0.022 0.000 0.664 177 V HN -0.023 nan 8.190 nan 0.000 0.453 178 I N 0.185 120.763 120.570 0.014 0.000 2.179 178 I HA -0.261 3.908 4.170 -0.000 0.000 0.242 178 I C 2.618 178.761 176.117 0.043 0.000 1.088 178 I CA 2.009 63.286 61.300 -0.038 0.000 1.357 178 I CB -0.378 37.622 38.000 -0.001 0.000 1.051 178 I HN 0.399 nan 8.210 nan 0.000 0.409 179 E N 1.593 121.884 120.200 0.151 0.000 2.058 179 E HA -0.318 4.032 4.350 -0.000 0.000 0.194 179 E C 2.225 178.954 176.600 0.215 0.000 0.997 179 E CA 1.629 58.172 56.400 0.239 0.000 0.801 179 E CB -0.012 29.799 29.700 0.185 0.000 0.746 179 E HN 0.314 nan 8.360 nan 0.000 0.450 180 K N -0.370 120.112 120.400 0.137 0.000 2.057 180 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 180 K C 2.033 178.716 176.600 0.140 0.000 1.049 180 K CA 1.871 58.235 56.287 0.127 0.000 0.931 180 K CB -0.090 32.463 32.500 0.089 0.000 0.714 180 K HN 0.083 nan 8.250 nan 0.000 0.440 181 T N 0.628 115.231 114.554 0.082 0.000 2.746 181 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 181 T C 1.435 176.244 174.700 0.181 0.000 1.039 181 T CA 1.373 63.521 62.100 0.080 0.000 1.142 181 T CB -0.303 68.500 68.868 -0.107 0.000 0.866 181 T HN 0.120 nan 8.240 nan 0.000 0.444 182 F N 1.668 121.754 119.950 0.226 0.000 2.102 182 F HA 0.018 4.545 4.527 -0.000 0.000 0.298 182 F C 2.339 178.360 175.800 0.369 0.000 1.105 182 F CA 0.853 59.031 58.000 0.296 0.000 1.239 182 F CB -0.472 38.676 39.000 0.246 0.000 0.991 182 F HN 0.073 nan 8.300 nan 0.000 0.474 183 K N -0.177 120.498 120.400 0.457 0.000 2.147 183 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 183 K C 1.753 178.512 176.600 0.265 0.000 1.049 183 K CA 1.181 57.679 56.287 0.352 0.000 0.936 183 K CB -0.268 32.368 32.500 0.226 0.000 0.722 183 K HN 0.177 nan 8.250 nan 0.000 0.446 184 N N 0.462 119.283 118.700 0.202 0.000 2.166 184 N HA -0.187 4.553 4.740 -0.000 0.000 0.186 184 N C 1.574 177.072 175.510 -0.020 0.000 1.019 184 N CA 1.047 54.156 53.050 0.097 0.000 0.856 184 N CB -0.385 38.172 38.487 0.117 0.000 0.993 184 N HN 0.238 nan 8.380 nan 0.000 0.426 185 Y N 0.586 120.783 120.300 -0.171 0.000 2.145 185 Y HA -0.170 4.379 4.550 -0.000 0.000 0.286 185 Y C 1.891 177.586 175.900 -0.342 0.000 1.145 185 Y CA 1.536 59.355 58.100 -0.468 0.000 1.148 185 Y CB -0.596 37.511 38.460 -0.588 0.000 0.981 185 Y HN -0.087 nan 8.280 nan 0.000 0.507 186 F N -0.155 119.760 119.950 -0.057 0.000 2.171 186 F HA -0.144 4.383 4.527 -0.000 0.000 0.300 186 F C 2.577 178.269 175.800 -0.179 0.000 1.090 186 F CA 1.180 59.100 58.000 -0.133 0.000 1.293 186 F CB -1.044 37.948 39.000 -0.012 0.000 1.013 186 F HN 0.150 nan 8.300 nan 0.000 0.486 187 A N 0.271 123.112 122.820 0.035 0.000 1.940 187 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 187 A C 2.543 180.058 177.584 -0.116 0.000 1.176 187 A CA 1.818 53.845 52.037 -0.018 0.000 0.631 187 A CB -1.595 17.410 19.000 0.008 0.000 0.814 187 A HN 0.403 nan 8.150 nan 0.000 0.446 188 G N -0.748 107.911 108.800 -0.235 0.000 2.471 188 G HA2 0.003 3.963 3.960 -0.000 0.000 0.219 188 G HA3 0.003 3.963 3.960 -0.000 0.000 0.219 188 G C 1.307 176.026 174.900 -0.302 0.000 1.125 188 G CA 0.815 45.748 45.100 -0.278 0.000 0.775 188 G HN 0.461 nan 8.290 nan 0.000 0.548 189 L N -0.583 120.431 121.223 -0.347 0.000 2.567 189 L HA 0.182 4.522 4.340 -0.000 0.000 0.225 189 L C 0.566 177.352 176.870 -0.141 0.000 1.119 189 L CA -0.197 54.480 54.840 -0.272 0.000 0.871 189 L CB -0.216 41.656 42.059 -0.313 0.000 1.036 189 L HN 0.062 nan 8.230 nan 0.000 0.459 190 N N 0.097 118.735 118.700 -0.102 0.000 2.740 190 N HA -0.145 4.595 4.740 -0.000 0.000 0.248 190 N C -0.826 174.669 175.510 -0.024 0.000 1.062 190 N CA 0.432 53.451 53.050 -0.050 0.000 0.704 190 N CB -1.531 36.927 38.487 -0.050 0.000 0.968 190 N HN 0.010 nan 8.380 nan 0.000 0.547 191 V N 1.170 121.084 119.914 0.001 0.000 2.357 191 V HA 0.434 4.554 4.120 -0.000 0.000 0.284 191 V C -1.720 174.431 176.094 0.095 0.000 1.018 191 V CA -1.392 60.924 62.300 0.027 0.000 0.841 191 V CB 1.879 33.664 31.823 -0.063 0.000 0.991 191 V HN 0.028 nan 8.190 nan 0.000 0.437 192 P HA 0.299 nan 4.420 nan 0.000 0.272 192 P C -0.299 177.166 177.300 0.274 0.000 1.223 192 P CA 0.057 63.236 63.100 0.132 0.000 0.784 192 P CB 0.897 32.599 31.700 0.003 0.000 0.923 193 T N -1.609 113.038 114.554 0.155 0.000 2.930 193 T HA 0.618 4.967 4.350 -0.000 0.000 0.290 193 T C -0.500 174.318 174.700 0.196 0.000 1.052 193 T CA -0.808 61.368 62.100 0.127 0.000 1.017 193 T CB 1.930 70.733 68.868 -0.108 0.000 1.137 193 T HN 0.370 nan 8.240 nan 0.000 0.511 194 E N 0.452 120.783 120.200 0.219 0.000 2.336 194 E HA 0.513 4.863 4.350 -0.000 0.000 0.267 194 E C -0.212 176.573 176.600 0.310 0.000 0.906 194 E CA -1.202 55.367 56.400 0.281 0.000 0.781 194 E CB 2.349 32.314 29.700 0.443 0.000 1.261 194 E HN 0.835 nan 8.360 nan 0.000 0.436 195 I N -0.974 119.746 120.570 0.250 0.000 2.648 195 I HA 0.178 4.348 4.170 -0.000 0.000 0.284 195 I C 0.370 176.610 176.117 0.206 0.000 1.153 195 I CA -0.330 61.090 61.300 0.200 0.000 1.426 195 I CB 0.593 38.668 38.000 0.124 0.000 1.381 195 I HN 0.311 nan 8.210 nan 0.000 0.571 196 E N 4.836 125.117 120.200 0.135 0.000 2.324 196 E HA 0.061 4.411 4.350 -0.000 0.000 0.271 196 E C 0.432 176.932 176.600 -0.166 0.000 1.028 196 E CA 0.567 56.947 56.400 -0.034 0.000 0.890 196 E CB 1.128 30.786 29.700 -0.071 0.000 1.004 196 E HN 0.895 nan 8.360 nan 0.000 0.431 197 T N 0.176 114.569 114.554 -0.268 0.000 3.010 197 T HA 0.096 4.446 4.350 -0.000 0.000 0.252 197 T C 0.917 175.413 174.700 -0.341 0.000 0.963 197 T CA -0.124 61.836 62.100 -0.233 0.000 0.952 197 T CB -0.040 68.754 68.868 -0.123 0.000 1.182 197 T HN 0.432 nan 8.240 nan 0.000 0.495 203 S N -1.921 113.776 115.700 -0.006 0.000 2.703 203 S HA 0.421 4.890 4.470 -0.000 0.000 0.273 203 S C -0.784 173.893 174.600 0.128 0.000 1.178 203 S CA 0.243 58.526 58.200 0.138 0.000 0.838 203 S CB 1.602 64.976 63.200 0.290 0.000 1.178 203 S HN 0.712 nan 8.310 nan 0.000 0.494 204 D N 0.961 121.506 120.400 0.242 0.000 2.371 204 D HA -0.052 4.588 4.640 -0.000 0.000 0.221 204 D C 1.373 177.788 176.300 0.191 0.000 0.986 204 D CA 0.692 54.722 54.000 0.050 0.000 0.899 204 D CB -0.243 40.526 40.800 -0.050 0.000 0.902 204 D HN 0.667 nan 8.370 nan 0.000 0.530 205 H N 0.363 119.616 119.070 0.304 0.000 2.495 205 H HA 0.151 4.707 4.556 -0.000 0.000 0.287 205 H C 1.846 177.309 175.328 0.226 0.000 1.033 205 H CA 0.898 57.187 56.048 0.401 0.000 1.307 205 H CB -0.472 29.563 29.762 0.455 0.000 1.401 205 H HN 0.021 nan 8.280 nan 0.000 0.555 206 A N 2.560 125.106 122.820 -0.457 0.000 1.883 206 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 206 A C 0.111 177.580 177.584 -0.192 0.000 1.186 206 A CA 1.411 53.209 52.037 -0.397 0.000 0.624 206 A CB -1.261 17.503 19.000 -0.393 0.000 0.822 206 A HN 0.434 nan 8.150 nan 0.000 0.444 207 P HA -0.084 nan 4.420 nan 0.000 0.218 207 P C 0.990 178.124 177.300 -0.277 0.000 1.149 207 P CA 0.882 63.810 63.100 -0.287 0.000 0.817 207 P CB -0.176 31.265 31.700 -0.432 0.000 0.785 208 F N 0.630 120.476 119.950 -0.174 0.000 2.128 208 F HA -0.067 4.460 4.527 -0.000 0.000 0.295 208 F C 2.553 178.346 175.800 -0.011 0.000 1.100 208 F CA 1.373 59.329 58.000 -0.074 0.000 1.260 208 F CB -0.868 38.109 39.000 -0.038 0.000 1.009 208 F HN -0.177 nan 8.300 nan 0.000 0.476 209 K N 0.418 120.943 120.400 0.209 0.000 2.074 209 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 209 K C 1.584 178.211 176.600 0.045 0.000 1.048 209 K CA 1.875 58.240 56.287 0.129 0.000 0.926 209 K CB -0.197 32.364 32.500 0.101 0.000 0.713 209 K HN 0.128 nan 8.250 nan 0.000 0.444 210 N N 0.432 119.122 118.700 -0.016 0.000 2.512 210 N HA -0.084 4.656 4.740 -0.000 0.000 0.183 210 N C 1.047 176.530 175.510 -0.045 0.000 1.073 210 N CA 1.169 54.190 53.050 -0.048 0.000 0.911 210 N CB 0.446 38.878 38.487 -0.091 0.000 0.964 210 N HN 0.283 nan 8.380 nan 0.000 0.447 211 V N -4.392 115.501 119.914 -0.035 0.000 3.214 211 V HA 0.595 4.715 4.120 -0.000 0.000 0.330 211 V C 1.108 177.208 176.094 0.011 0.000 1.403 211 V CA 0.139 62.418 62.300 -0.034 0.000 1.143 211 V CB -0.002 31.775 31.823 -0.077 0.000 1.098 211 V HN 0.164 nan 8.190 nan 0.000 0.463 212 G N 0.106 108.929 108.800 0.038 0.000 2.157 212 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.239 212 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.239 212 G C 0.058 175.010 174.900 0.088 0.000 0.982 212 G CA -0.019 45.113 45.100 0.053 0.000 0.650 212 G HN 0.832 nan 8.290 nan 0.000 0.527 213 V N 2.044 122.039 119.914 0.135 0.000 2.555 213 V HA 0.354 4.474 4.120 -0.000 0.000 0.286 213 V C -1.317 174.882 176.094 0.175 0.000 1.044 213 V CA -1.109 61.301 62.300 0.184 0.000 1.026 213 V CB 1.160 33.172 31.823 0.314 0.000 0.981 213 V HN 0.140 nan 8.190 nan 0.000 0.480 214 P HA 0.179 nan 4.420 nan 0.000 0.264 214 P C -0.612 176.777 177.300 0.148 0.000 1.193 214 P CA 0.320 63.493 63.100 0.123 0.000 0.763 214 P CB 0.593 32.344 31.700 0.086 0.000 0.810 215 V N 0.861 120.875 119.914 0.167 0.000 3.102 215 V HA 1.042 5.162 4.120 -0.000 0.000 0.312 215 V C -0.146 176.035 176.094 0.145 0.000 1.135 215 V CA -0.527 61.884 62.300 0.184 0.000 1.022 215 V CB 2.002 34.032 31.823 0.344 0.000 1.056 215 V HN 0.722 nan 8.190 nan 0.000 0.436 216 G N -0.771 108.057 108.800 0.048 0.000 2.619 216 G HA2 0.940 4.900 3.960 -0.000 0.000 0.305 216 G HA3 0.940 4.900 3.960 -0.000 0.000 0.305 216 G C -0.431 174.142 174.900 -0.545 0.000 1.330 216 G CA 0.018 45.120 45.100 0.003 0.000 0.789 216 G HN 2.046 nan 8.290 nan 0.000 0.487 217 G N -1.755 106.444 108.800 -1.002 0.000 2.322 217 G HA2 0.566 4.526 3.960 -0.000 0.000 0.295 217 G HA3 0.566 4.526 3.960 -0.000 0.000 0.295 217 G C -1.964 171.961 174.900 -1.624 0.000 1.369 217 G CA -0.742 43.254 45.100 -1.840 0.000 0.821 217 G HN 0.867 nan 8.290 nan 0.000 0.536 218 L N -0.256 120.250 121.223 -1.195 0.000 2.370 218 L HA 0.871 5.211 4.340 -0.000 0.000 0.266 218 L C -1.226 175.617 176.870 -0.044 0.000 1.002 218 L CA -0.887 53.660 54.840 -0.488 0.000 0.818 218 L CB 2.359 44.260 42.059 -0.264 0.000 1.325 218 L HN 0.601 nan 8.230 nan 0.000 0.418 219 F N 0.463 120.358 119.950 -0.092 0.000 2.628 219 F HA 0.384 4.911 4.527 -0.000 0.000 0.309 219 F C 0.236 175.996 175.800 -0.067 0.000 1.108 219 F CA -0.628 57.358 58.000 -0.023 0.000 0.971 219 F CB 2.032 41.053 39.000 0.036 0.000 1.279 219 F HN 0.457 nan 8.300 nan 0.000 0.441 220 T N 1.155 115.335 114.554 -0.623 0.000 3.085 220 T HA 0.608 4.958 4.350 -0.000 0.000 0.264 220 T C 0.541 174.652 174.700 -0.981 0.000 1.019 220 T CA 0.001 61.648 62.100 -0.755 0.000 0.910 220 T CB -0.498 68.022 68.868 -0.580 0.000 1.059 220 T HN 1.788 nan 8.240 nan 0.000 0.542 221 G N -0.012 107.635 108.800 -1.921 0.000 2.650 221 G HA2 0.438 4.398 3.960 -0.000 0.000 0.686 221 G HA3 0.438 4.398 3.960 -0.000 0.000 0.686 221 G C -0.233 174.262 174.900 -0.675 0.000 1.205 221 G CA -0.551 43.616 45.100 -1.554 0.000 0.781 221 G HN 0.880 nan 8.290 nan 0.000 0.648 222 A N 0.317 123.000 122.820 -0.229 0.000 2.905 222 A HA 0.937 5.257 4.320 -0.000 0.000 0.193 222 A C 2.104 179.628 177.584 -0.100 0.000 1.268 222 A CA 0.910 52.804 52.037 -0.237 0.000 1.416 222 A CB -0.443 18.242 19.000 -0.524 0.000 1.753 222 A HN 2.363 nan 8.150 nan 0.000 0.583 223 G N -1.387 107.268 108.800 -0.242 0.000 2.650 223 G HA2 0.269 4.229 3.960 -0.000 0.000 0.214 223 G HA3 0.269 4.229 3.960 -0.000 0.000 0.214 223 G C 0.235 175.268 174.900 0.221 0.000 1.136 223 G CA 0.314 45.438 45.100 0.040 0.000 0.789 223 G HN 0.323 nan 8.290 nan 0.000 0.536 224 Y N 0.909 121.254 120.300 0.075 0.000 2.357 224 Y HA 0.314 4.864 4.550 -0.000 0.000 0.340 224 Y C 1.082 176.989 175.900 0.012 0.000 1.260 224 Y CA -0.763 57.403 58.100 0.111 0.000 1.425 224 Y CB 0.383 38.965 38.460 0.203 0.000 1.326 224 Y HN -0.220 nan 8.280 nan 0.000 0.580 225 T N 3.240 117.826 114.554 0.054 0.000 2.817 225 T HA 0.149 4.499 4.350 -0.000 0.000 0.293 225 T C -0.035 174.452 174.700 -0.356 0.000 0.964 225 T CA -0.869 61.123 62.100 -0.179 0.000 1.085 225 T CB 0.231 69.043 68.868 -0.094 0.000 0.921 225 T HN 0.372 nan 8.240 nan 0.000 0.502 226 K N 3.054 123.015 120.400 -0.730 0.000 2.451 226 K HA 0.143 4.463 4.320 -0.000 0.000 0.280 226 K C 0.721 177.248 176.600 -0.121 0.000 1.020 226 K CA -0.371 55.586 56.287 -0.550 0.000 1.008 226 K CB 0.357 32.560 32.500 -0.495 0.000 0.917 226 K HN 0.725 nan 8.250 nan 0.000 0.478 227 S N 3.211 118.938 115.700 0.046 0.000 2.645 227 S HA 0.274 4.744 4.470 -0.000 0.000 0.266 227 S C 1.315 175.929 174.600 0.024 0.000 1.258 227 S CA -0.238 57.988 58.200 0.044 0.000 0.990 227 S CB 1.515 64.766 63.200 0.085 0.000 0.967 227 S HN 0.689 nan 8.310 nan 0.000 0.556 228 A N 1.530 124.355 122.820 0.008 0.000 1.883 228 A HA 0.068 4.388 4.320 -0.000 0.000 0.217 228 A C 2.427 180.002 177.584 -0.014 0.000 1.186 228 A CA 2.107 54.142 52.037 -0.003 0.000 0.624 228 A CB -1.789 17.207 19.000 -0.007 0.000 0.822 228 A HN 1.409 nan 8.150 nan 0.000 0.444 229 A N -0.987 121.820 122.820 -0.022 0.000 1.933 229 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 229 A C 2.120 179.627 177.584 -0.128 0.000 1.175 229 A CA 1.702 53.700 52.037 -0.065 0.000 0.628 229 A CB -0.534 18.432 19.000 -0.058 0.000 0.814 229 A HN 0.671 nan 8.150 nan 0.000 0.444 230 Q N -0.818 118.940 119.800 -0.069 0.000 2.119 230 Q HA -0.018 4.322 4.340 -0.000 0.000 0.201 230 Q C 2.376 178.386 176.000 0.017 0.000 0.972 230 Q CA 1.176 56.918 55.803 -0.102 0.000 0.847 230 Q CB -0.328 28.575 28.738 0.274 0.000 0.903 230 Q HN 0.686 nan 8.270 nan 0.000 0.433 231 A N 0.786 123.643 122.820 0.061 0.000 1.930 231 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 231 A C 1.910 179.509 177.584 0.024 0.000 1.175 231 A CA 1.255 53.340 52.037 0.079 0.000 0.627 231 A CB -0.322 18.706 19.000 0.047 0.000 0.815 231 A HN 0.307 nan 8.150 nan 0.000 0.443 232 Q N -0.089 119.689 119.800 -0.038 0.000 2.170 232 Q HA -0.178 4.162 4.340 -0.000 0.000 0.203 232 Q C 2.040 177.980 176.000 -0.100 0.000 0.976 232 Q CA 1.795 57.563 55.803 -0.057 0.000 0.858 232 Q CB -0.147 28.551 28.738 -0.067 0.000 0.907 232 Q HN 0.873 nan 8.270 nan 0.000 0.433 233 K N -1.463 118.796 120.400 -0.235 0.000 2.314 233 K HA -0.056 4.264 4.320 -0.000 0.000 0.198 233 K C 0.797 177.270 176.600 -0.210 0.000 1.045 233 K CA 0.564 56.641 56.287 -0.349 0.000 0.988 233 K CB 0.334 32.441 32.500 -0.653 0.000 0.783 233 K HN 0.198 nan 8.250 nan 0.000 0.484 234 W N 1.444 122.773 121.300 0.047 0.000 2.725 234 W HA 0.334 4.993 4.660 -0.000 0.000 0.336 234 W C 0.563 177.132 176.519 0.085 0.000 1.012 234 W CA 0.459 57.857 57.345 0.088 0.000 1.566 234 W CB 0.367 29.911 29.460 0.140 0.000 1.068 234 W HN 0.399 nan 8.180 nan 0.000 0.546 235 G N 0.850 109.796 108.800 0.243 0.000 2.681 235 G HA2 0.249 4.209 3.960 -0.000 0.000 0.220 235 G HA3 0.249 4.209 3.960 -0.000 0.000 0.220 235 G C 0.499 175.495 174.900 0.160 0.000 1.353 235 G CA 0.327 45.524 45.100 0.161 0.000 0.872 235 G HN 1.056 nan 8.290 nan 0.000 0.557 236 G N -2.588 106.276 108.800 0.107 0.000 2.498 236 G HA2 0.358 4.318 3.960 -0.000 0.000 0.245 236 G HA3 0.358 4.318 3.960 -0.000 0.000 0.245 236 G C 0.076 175.006 174.900 0.050 0.000 1.204 236 G CA 0.808 45.955 45.100 0.079 0.000 0.933 236 G HN 2.400 nan 8.290 nan 0.000 0.574 237 T N 1.166 115.736 114.554 0.027 0.000 2.906 237 T HA 0.738 5.088 4.350 -0.000 0.000 0.302 237 T C 0.402 175.085 174.700 -0.028 0.000 1.002 237 T CA 0.632 62.731 62.100 -0.000 0.000 0.988 237 T CB 1.357 70.220 68.868 -0.009 0.000 0.972 237 T HN 1.826 nan 8.240 nan 0.000 0.447 238 A N 1.760 124.568 122.820 -0.019 0.000 2.462 238 A HA 0.606 4.926 4.320 -0.000 0.000 0.243 238 A C 1.565 179.119 177.584 -0.050 0.000 1.076 238 A CA 0.513 52.528 52.037 -0.035 0.000 0.773 238 A CB -0.615 18.376 19.000 -0.015 0.000 1.010 238 A HN 1.816 nan 8.150 nan 0.000 0.493 239 G N 0.298 109.056 108.800 -0.070 0.000 2.179 239 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.260 239 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.260 239 G C 0.126 174.981 174.900 -0.076 0.000 0.977 239 G CA 0.548 45.610 45.100 -0.063 0.000 0.641 239 G HN 0.856 nan 8.290 nan 0.000 0.533 240 Q N -0.038 119.699 119.800 -0.105 0.000 2.306 240 Q HA 0.729 5.069 4.340 -0.000 0.000 0.265 240 Q C 0.519 176.415 176.000 -0.174 0.000 1.022 240 Q CA 0.000 55.744 55.803 -0.098 0.000 0.853 240 Q CB 1.831 30.529 28.738 -0.066 0.000 1.327 240 Q HN 0.836 nan 8.270 nan 0.000 0.449 241 A N 1.247 124.000 122.820 -0.112 0.000 2.507 241 A HA 0.098 4.418 4.320 -0.000 0.000 0.235 241 A C 0.448 177.942 177.584 -0.150 0.000 1.070 241 A CA 0.068 52.038 52.037 -0.112 0.000 0.768 241 A CB -0.096 18.913 19.000 0.015 0.000 1.011 241 A HN 0.689 nan 8.150 nan 0.000 0.502 242 F N 0.043 119.998 119.950 0.008 0.000 2.161 242 F HA -0.062 4.465 4.527 -0.000 0.000 0.300 242 F C 1.159 176.926 175.800 -0.055 0.000 1.089 242 F CA 1.989 59.963 58.000 -0.043 0.000 1.282 242 F CB 0.051 38.983 39.000 -0.113 0.000 1.010 242 F HN 0.517 nan 8.300 nan 0.000 0.485 243 D N -0.679 119.806 120.400 0.142 0.000 2.421 243 D HA 0.210 4.850 4.640 -0.000 0.000 0.254 243 D C 0.631 177.007 176.300 0.128 0.000 1.238 243 D CA -0.310 53.758 54.000 0.114 0.000 0.919 243 D CB 0.698 41.572 40.800 0.122 0.000 1.152 243 D HN 0.012 nan 8.370 nan 0.000 0.552 244 R N 1.667 122.223 120.500 0.095 0.000 2.316 244 R HA 0.072 4.412 4.340 -0.000 0.000 0.202 244 R C 0.748 177.116 176.300 0.112 0.000 1.029 244 R CA 0.488 56.641 56.100 0.089 0.000 1.018 244 R CB 0.136 30.468 30.300 0.053 0.000 0.888 244 R HN 0.345 nan 8.270 nan 0.000 0.471 245 c N 0.066 118.748 118.600 0.136 0.000 2.863 245 c HA 0.184 4.754 4.570 -0.000 0.000 0.284 245 c C -0.178 174.030 174.090 0.196 0.000 1.426 245 c CA -1.151 55.261 56.329 0.137 0.000 1.782 245 c CB -1.378 41.195 42.510 0.105 0.000 2.554 245 c HN 0.350 nan 8.230 nan 0.000 0.566 246 Y N 1.946 122.297 120.300 0.084 0.000 2.721 246 Y HA 0.048 4.598 4.550 -0.000 0.000 0.329 246 Y C 1.236 177.232 175.900 0.160 0.000 1.211 246 Y CA 0.823 58.969 58.100 0.077 0.000 1.512 246 Y CB -0.629 37.833 38.460 0.004 0.000 1.249 246 Y HN 0.653 nan 8.280 nan 0.000 0.549 247 H N 2.227 121.128 119.070 -0.282 0.000 2.861 247 H HA -0.197 4.358 4.556 -0.000 0.000 0.289 247 H C -0.088 175.175 175.328 -0.108 0.000 1.176 247 H CA 0.445 56.311 56.048 -0.304 0.000 1.146 247 H CB -1.069 28.352 29.762 -0.570 0.000 1.330 247 H HN 0.513 nan 8.280 nan 0.000 0.379 248 S N -1.146 114.607 115.700 0.089 0.000 2.664 248 S HA 0.283 4.753 4.470 -0.000 0.000 0.304 248 S C 1.161 175.796 174.600 0.059 0.000 1.099 248 S CA -0.415 57.826 58.200 0.068 0.000 1.003 248 S CB 2.029 65.277 63.200 0.080 0.000 1.092 248 S HN 0.237 nan 8.310 nan 0.000 0.525 249 S N 0.955 116.682 115.700 0.045 0.000 2.419 249 S HA -0.122 4.348 4.470 -0.000 0.000 0.233 249 S C 1.843 176.470 174.600 0.044 0.000 1.016 249 S CA 1.272 59.496 58.200 0.040 0.000 0.974 249 S CB -0.609 62.609 63.200 0.031 0.000 0.786 249 S HN 0.897 nan 8.310 nan 0.000 0.492 250 c N 0.958 119.589 118.600 0.051 0.000 2.573 250 c HA 0.245 4.815 4.570 -0.000 0.000 0.273 250 c C 0.798 174.926 174.090 0.063 0.000 1.346 250 c CA -1.013 55.347 56.329 0.051 0.000 1.702 250 c CB -1.620 40.919 42.510 0.049 0.000 1.751 250 c HN 0.248 nan 8.230 nan 0.000 0.583 251 D N 2.669 123.115 120.400 0.076 0.000 2.671 251 D HA 0.193 4.833 4.640 -0.000 0.000 0.228 251 D C 0.770 177.113 176.300 0.072 0.000 1.102 251 D CA 0.463 54.517 54.000 0.091 0.000 1.044 251 D CB 0.028 40.902 40.800 0.124 0.000 1.113 251 D HN 0.791 nan 8.370 nan 0.000 0.480 252 S N 0.364 116.097 115.700 0.056 0.000 2.776 252 S HA 0.354 4.824 4.470 -0.000 0.000 0.306 252 S C 1.561 176.182 174.600 0.035 0.000 1.114 252 S CA -0.824 57.400 58.200 0.040 0.000 0.973 252 S CB 0.631 63.850 63.200 0.031 0.000 1.250 252 S HN 0.212 nan 8.310 nan 0.000 0.549 253 L N 1.356 122.592 121.223 0.022 0.000 2.261 253 L HA -0.085 4.255 4.340 -0.000 0.000 0.216 253 L C 2.629 179.510 176.870 0.019 0.000 1.114 253 L CA 1.414 56.264 54.840 0.016 0.000 0.777 253 L CB -0.746 41.315 42.059 0.004 0.000 0.910 253 L HN 0.902 nan 8.230 nan 0.000 0.440 254 S N -1.758 113.955 115.700 0.022 0.000 2.561 254 S HA -0.087 4.383 4.470 -0.000 0.000 0.225 254 S C 1.241 175.859 174.600 0.029 0.000 0.977 254 S CA 0.383 58.597 58.200 0.022 0.000 0.926 254 S CB -0.433 62.780 63.200 0.021 0.000 0.769 254 S HN 0.354 nan 8.310 nan 0.000 0.533 255 N N 1.310 120.032 118.700 0.037 0.000 2.455 255 N HA 0.271 5.011 4.740 -0.000 0.000 0.258 255 N C -1.112 174.423 175.510 0.042 0.000 1.158 255 N CA -0.169 52.909 53.050 0.047 0.000 0.893 255 N CB -0.155 38.371 38.487 0.064 0.000 1.173 255 N HN 0.298 nan 8.380 nan 0.000 0.503 256 I N 0.404 120.992 120.570 0.030 0.000 2.498 256 I HA 0.230 4.400 4.170 -0.000 0.000 0.290 256 I C -0.378 175.749 176.117 0.017 0.000 1.032 256 I CA -0.719 60.595 61.300 0.024 0.000 1.073 256 I CB 1.704 39.718 38.000 0.024 0.000 1.251 256 I HN 0.163 nan 8.210 nan 0.000 0.426 257 N N 5.002 123.706 118.700 0.007 0.000 2.420 257 N HA 0.080 4.820 4.740 -0.000 0.000 0.249 257 N C 0.214 175.736 175.510 0.019 0.000 1.033 257 N CA -0.252 52.804 53.050 0.011 0.000 0.944 257 N CB 1.367 39.851 38.487 -0.006 0.000 1.113 257 N HN 0.401 nan 8.380 nan 0.000 0.502 258 D N 2.370 122.785 120.400 0.026 0.000 2.144 258 D HA -0.112 4.527 4.640 -0.000 0.000 0.199 258 D C 1.373 177.700 176.300 0.044 0.000 0.984 258 D CA 1.545 55.561 54.000 0.027 0.000 0.834 258 D CB 0.014 40.827 40.800 0.020 0.000 0.955 258 D HN 0.547 nan 8.370 nan 0.000 0.465 259 T N 0.468 115.058 114.554 0.061 0.000 2.708 259 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 259 T C 2.001 176.792 174.700 0.151 0.000 1.037 259 T CA 1.573 63.730 62.100 0.094 0.000 1.146 259 T CB -0.335 68.597 68.868 0.106 0.000 0.865 259 T HN 0.201 nan 8.240 nan 0.000 0.435 260 A N 1.262 124.169 122.820 0.145 0.000 1.877 260 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 260 A C 2.252 179.903 177.584 0.112 0.000 1.186 260 A CA 1.387 53.511 52.037 0.145 0.000 0.620 260 A CB -0.883 18.033 19.000 -0.140 0.000 0.822 260 A HN 0.408 nan 8.150 nan 0.000 0.443 261 L N 0.194 121.449 121.223 0.053 0.000 2.042 261 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 261 L C 1.984 178.883 176.870 0.048 0.000 1.076 261 L CA 2.783 57.648 54.840 0.043 0.000 0.749 261 L CB -0.609 41.466 42.059 0.027 0.000 0.893 261 L HN 0.476 nan 8.230 nan 0.000 0.432 262 D N -0.653 119.778 120.400 0.052 0.000 2.084 262 D HA -0.190 4.450 4.640 -0.000 0.000 0.194 262 D C 2.312 178.638 176.300 0.044 0.000 0.990 262 D CA 1.509 55.529 54.000 0.032 0.000 0.826 262 D CB -0.004 40.815 40.800 0.032 0.000 0.971 262 D HN 0.279 nan 8.370 nan 0.000 0.453 263 R N -0.118 120.449 120.500 0.111 0.000 2.083 263 R HA -0.060 4.280 4.340 -0.000 0.000 0.237 263 R C 2.144 178.507 176.300 0.106 0.000 1.137 263 R CA 1.307 57.489 56.100 0.136 0.000 0.951 263 R CB -0.294 30.155 30.300 0.248 0.000 0.851 263 R HN 0.261 nan 8.270 nan 0.000 0.434 264 N N 0.064 118.886 118.700 0.203 0.000 2.270 264 N HA -0.059 4.681 4.740 -0.000 0.000 0.181 264 N C 1.668 177.188 175.510 0.017 0.000 1.016 264 N CA 1.115 54.283 53.050 0.197 0.000 0.870 264 N CB -0.019 38.587 38.487 0.198 0.000 0.979 264 N HN 0.102 nan 8.380 nan 0.000 0.431 265 S N 1.177 116.853 115.700 -0.040 0.000 2.368 265 S HA -0.092 4.377 4.470 -0.000 0.000 0.225 265 S C 1.236 175.725 174.600 -0.186 0.000 1.030 265 S CA 1.001 59.126 58.200 -0.124 0.000 0.999 265 S CB -0.141 63.010 63.200 -0.082 0.000 0.844 265 S HN 0.315 nan 8.310 nan 0.000 0.459 266 D N 1.764 122.035 120.400 -0.215 0.000 2.144 266 D HA 0.027 4.667 4.640 -0.000 0.000 0.200 266 D C 2.108 177.975 176.300 -0.721 0.000 0.978 266 D CA 1.151 54.917 54.000 -0.391 0.000 0.833 266 D CB -0.438 40.191 40.800 -0.285 0.000 0.961 266 D HN 0.395 nan 8.370 nan 0.000 0.470 267 A N 1.105 123.499 122.820 -0.710 0.000 1.930 267 A HA 0.009 4.328 4.320 -0.000 0.000 0.217 267 A C 2.319 179.915 177.584 0.020 0.000 1.175 267 A CA 1.921 53.625 52.037 -0.556 0.000 0.627 267 A CB -0.614 18.296 19.000 -0.149 0.000 0.815 267 A HN 0.220 nan 8.150 nan 0.000 0.443 268 A N 0.110 122.954 122.820 0.041 0.000 1.883 268 A HA 0.088 4.408 4.320 -0.000 0.000 0.217 268 A C 2.530 180.139 177.584 0.042 0.000 1.186 268 A CA 2.344 54.416 52.037 0.058 0.000 0.624 268 A CB -1.117 17.545 19.000 -0.563 0.000 0.822 268 A HN 1.081 nan 8.150 nan 0.000 0.444 269 A N -1.156 121.626 122.820 -0.063 0.000 1.902 269 A HA -0.165 4.154 4.320 -0.000 0.000 0.217 269 A C 1.993 179.603 177.584 0.042 0.000 1.181 269 A CA 2.119 54.177 52.037 0.034 0.000 0.623 269 A CB -0.942 17.960 19.000 -0.163 0.000 0.818 269 A HN 0.796 nan 8.150 nan 0.000 0.443 270 H N 0.037 118.976 119.070 -0.218 0.000 2.319 270 H HA -0.079 4.477 4.556 -0.000 0.000 0.297 270 H C 2.166 177.471 175.328 -0.039 0.000 1.097 270 H CA 2.391 58.334 56.048 -0.174 0.000 1.285 270 H CB -0.214 29.368 29.762 -0.301 0.000 1.368 270 H HN 0.401 nan 8.280 nan 0.000 0.495 271 A N 0.349 123.166 122.820 -0.005 0.000 1.898 271 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 271 A C 2.579 180.108 177.584 -0.093 0.000 1.181 271 A CA 1.466 53.392 52.037 -0.185 0.000 0.620 271 A CB -0.715 17.931 19.000 -0.591 0.000 0.819 271 A HN 0.519 nan 8.150 nan 0.000 0.442 272 I N -1.911 118.692 120.570 0.055 0.000 2.226 272 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 272 I C 2.604 178.773 176.117 0.087 0.000 1.100 272 I CA 1.169 62.516 61.300 0.078 0.000 1.374 272 I CB -0.291 37.810 38.000 0.169 0.000 1.057 272 I HN 0.548 nan 8.210 nan 0.000 0.413 273 W N 1.077 122.296 121.300 -0.135 0.000 2.378 273 W HA -0.192 4.468 4.660 -0.000 0.000 0.313 273 W C 2.746 179.188 176.519 -0.129 0.000 1.197 273 W CA 1.646 58.883 57.345 -0.180 0.000 1.304 273 W CB -0.667 28.568 29.460 -0.376 0.000 1.148 273 W HN 0.129 nan 8.180 nan 0.000 0.494 274 T N 1.391 115.937 114.554 -0.013 0.000 2.708 274 T HA -0.171 4.179 4.350 -0.000 0.000 0.266 274 T C 1.819 176.498 174.700 -0.035 0.000 1.037 274 T CA 1.285 63.337 62.100 -0.080 0.000 1.146 274 T CB -0.584 68.158 68.868 -0.210 0.000 0.865 274 T HN 0.032 nan 8.240 nan 0.000 0.435 275 L N 1.427 122.617 121.223 -0.054 0.000 2.554 275 L HA 0.078 4.418 4.340 -0.000 0.000 0.226 275 L C 2.257 179.110 176.870 -0.029 0.000 1.137 275 L CA 0.602 55.412 54.840 -0.050 0.000 0.863 275 L CB -0.254 41.753 42.059 -0.087 0.000 0.985 275 L HN 0.317 nan 8.230 nan 0.000 0.451 276 S N -3.338 112.356 115.700 -0.009 0.000 2.540 276 S HA 0.160 4.630 4.470 -0.000 0.000 0.218 276 S C 0.987 175.595 174.600 0.014 0.000 0.977 276 S CA -0.507 57.682 58.200 -0.018 0.000 0.918 276 S CB 0.223 63.389 63.200 -0.058 0.000 0.806 276 S HN 0.142 nan 8.310 nan 0.000 0.496 277 S N 0.000 115.735 115.700 0.058 0.000 2.498 277 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 277 S CA 0.000 58.244 58.200 0.073 0.000 1.107 277 S CB 0.000 63.249 63.200 0.081 0.000 0.593 277 S HN 0.000 nan 8.310 nan 0.000 0.517